(2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one

C18H22O2S — CID 102595408

IUPAC(2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one
SMILESCc1ccc(S[C@H]2CC[C@H]3CC[C@@H]4CC(=O)C[C@]34O2)cc1
InChIInChI=1S/C18H22O2S/c1-12-2-7-16(8-3-12)21-17-9-6-13-4-5-14-10-15(19)11-18(13,14)20-17/h2-3,7-8,13-14,17H,4-6,9-11H2,1H3/t13-,14-,17+,18+/m1/s1
InChIKeyVQMAVQOOHHMZBF-KNCCTNLNSA-N
MW302.44 g/mol
LogP4.35
Rot. Bonds2

About (2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one

(2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one (PubChem CID 102595408) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is (2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one.

Molecular Properties

Compound Name(2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one
PubChem CID102595408
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name(2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one
SMILESCc1ccc(S[C@H]2CC[C@H]3CC[C@@H]4CC(=O)C[C@]34O2)cc1
InChIInChI=1S/C18H22O2S/c1-12-2-7-16(8-3-12)21-17-9-6-13-4-5-14-10-15(19)11-18(13,14)20-17/h2-3,7-8,13-14,17H,4-6,9-11H2,1H3/t13-,14-,17+,18+/m1/s1
InChIKeyVQMAVQOOHHMZBF-KNCCTNLNSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one with MolForge

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Related Compounds

(1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one
CID 11208874
2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride
CID 134877190
(1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 11065588
2-[2-Methoxy-1-(4-methylphenyl)sulfanylpropan-2-yl]cyclohexan-1-one
CID 13353869
2-(4-Methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909423
2-(3-Methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909426
2-(2-Methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909429
2-(4-Methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 79922179
trans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one
CID 100973938
ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate
CID 101270787
ethyl 2-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate
CID 102397204
ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate
CID 102397205

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one?
The IUPAC name of (2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one (CID 102595408) is (2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one.
What is the SMILES notation for (2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one?
The canonical SMILES for (2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one is Cc1ccc(S[C@H]2CC[C@H]3CC[C@@H]4CC(=O)C[C@]34O2)cc1.
What is the InChIKey of (2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one?
The InChIKey is VQMAVQOOHHMZBF-KNCCTNLNSA-N. The full InChI is InChI=1S/C18H22O2S/c1-12-2-7-16(8-3-12)21-17-9-6-13-4-5-14-10-15(19)11-18(13,14)20-17/h2-3,7-8,13-14,17H,4-6,9-11H2,1H3/t13-,14-,17+,18+/m1/s1.
What are the key properties of (2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one?
(2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one has a molecular weight of 302.44 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one is sourced from PubChem (CID 102595408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).