(3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one

C21H30O2S — CID 10958948

IUPAC(3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
SMILESCC(C)(C)C[C@@H]1C(=O)O[C@@H]2CCCC[C@H]2[C@H]1CSc1ccccc1
InChIInChI=1S/C21H30O2S/c1-21(2,3)13-17-18(14-24-15-9-5-4-6-10-15)16-11-7-8-12-19(16)23-20(17)22/h4-6,9-10,16-19H,7-8,11-14H2,1-3H3/t16-,17-,18+,19+/m0/s1
InChIKeyUKOZRPLQDIYLFT-INDMIFKZSA-N
MW346.54 g/mol
LogP5.56
Rot. Bonds4

About (3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one

(3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (PubChem CID 10958948) has the molecular formula C21H30O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is (3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.

Molecular Properties

Compound Name(3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
PubChem CID10958948
Molecular FormulaC21H30O2S
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name(3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
SMILESCC(C)(C)C[C@@H]1C(=O)O[C@@H]2CCCC[C@H]2[C@H]1CSc1ccccc1
InChIInChI=1S/C21H30O2S/c1-21(2,3)13-17-18(14-24-15-9-5-4-6-10-15)16-11-7-8-12-19(16)23-20(17)22/h4-6,9-10,16-19H,7-8,11-14H2,1-3H3/t16-,17-,18+,19+/m0/s1
InChIKeyUKOZRPLQDIYLFT-INDMIFKZSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one with MolForge

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Related Compounds

[(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate
CID 118718440
[(2R,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate
CID 118718445
3-(((3-Fluorophenyl)thio)methyl)-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3h)-one
CID 137554871
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053
(3aR,7aS)-3-(phenylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 12209244
6-Cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one
CID 14227225
5-(Benzenesulfonyl)-6-tert-butyloxan-2-one
CID 14291365
5,8a-Dimethyl-3-((phenylthio)methyl)-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3h)-one
CID 14565072
(4S,6S)-4-phenyl-6-phenylsulfanyloxan-2-one
CID 101877021
(3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one
CID 102425315
ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate
CID 122221724
Ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate
CID 134858088

Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The IUPAC name of (3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (CID 10958948) is (3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.
What is the SMILES notation for (3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The canonical SMILES for (3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is CC(C)(C)C[C@@H]1C(=O)O[C@@H]2CCCC[C@H]2[C@H]1CSc1ccccc1.
What is the InChIKey of (3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The InChIKey is UKOZRPLQDIYLFT-INDMIFKZSA-N. The full InChI is InChI=1S/C21H30O2S/c1-21(2,3)13-17-18(14-24-15-9-5-4-6-10-15)16-11-7-8-12-19(16)23-20(17)22/h4-6,9-10,16-19H,7-8,11-14H2,1-3H3/t16-,17-,18+,19+/m0/s1.
What are the key properties of (3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
(3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one has a molecular weight of 346.54 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is sourced from PubChem (CID 10958948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).