(1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Delta valerolactones

Organic compounds

Organoheterocyclic compounds

Lactones

Delta valerolactones

Calculated Property

kind Value Source
logP 1.73 ALOGPS
logS -3.1 ALOGPS
Water Solubility 2.60e-01 g/l ALOGPS
logP 1.49 ChemAxon
IUPAC Name (4R,6S)-6-{2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one ChemAxon
Traditional IUPAC Name (4R,6S)-6-{2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one ChemAxon
Molecular Weight 306.3966 ChemAxon
Monoisotopic Weight 306.18310932 ChemAxon
SMILES [H][C@]1(O)CC(=O)O[C@@]([H])(CC[C@@]2([H])[C@@]([H])(C)C=CC3=CCC[C@]([H])(O)[C@]23[H])C1 ChemAxon
Molecular Formula C18H26O4 ChemAxon
InChI InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1 ChemAxon
InChIKey InChIKey=WWSNTLOVYSRDEL-TVKPWXLESA-N ChemAxon
Polar Surface Area (PSA) 66.76 ChemAxon
Refractivity 85.68 ChemAxon
Polarizability 33.96 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 14.91 ChemAxon
pKa (strongest basic) -0.85 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Liver carboxylesterase 1 : in Human