(3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

C22H30O2S — CID 15258087

IUPAC(3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=CC[C@]12C[C@H](CSc3ccccc3)C[C@H]1[C@H](CC(C)(C)C)C(=O)O2
InChIInChI=1S/C22H30O2S/c1-5-11-22-13-16(15-25-17-9-7-6-8-10-17)12-19(22)18(20(23)24-22)14-21(2,3)4/h5-10,16,18-19H,1,11-15H2,2-4H3/t16-,18+,19+,22+/m1/s1
InChIKeyCNULAAKWBJQCOU-ONZODILHSA-N
MW358.55 g/mol
LogP5.73
Rot. Bonds6

About (3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

(3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 15258087) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is (3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID15258087
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name(3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=CC[C@]12C[C@H](CSc3ccccc3)C[C@H]1[C@H](CC(C)(C)C)C(=O)O2
InChIInChI=1S/C22H30O2S/c1-5-11-22-13-16(15-25-17-9-7-6-8-10-17)12-19(22)18(20(23)24-22)14-21(2,3)4/h5-10,16,18-19H,1,11-15H2,2-4H3/t16-,18+,19+,22+/m1/s1
InChIKeyCNULAAKWBJQCOU-ONZODILHSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate
CID 11772492
acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
CID 134881494
[3-(1-Methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate
CID 134980472
dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
CID 134980596
dimethyl (3S,3aR,6aS)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
CID 135010954
(1S,2S,5S,6R,7R)-5-butyl-5-[difluoro(phenylsulfanyl)methyl]-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 132933235
(3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one
CID 11057511
Diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376303
(3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one
CID 102446765
4-[(Phenylsulfanyl)methyl]hexahydro-2H-cyclopenta[b]furan-2-one
CID 57135710
Methyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate
CID 70619603
Methyl 7-{2-oxo-5-[(phenylsulfanyl)methyl]cyclopentyl}heptanoate
CID 70619976

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 15258087) is (3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is C=CC[C@]12C[C@H](CSc3ccccc3)C[C@H]1[C@H](CC(C)(C)C)C(=O)O2.
What is the InChIKey of (3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is CNULAAKWBJQCOU-ONZODILHSA-N. The full InChI is InChI=1S/C22H30O2S/c1-5-11-22-13-16(15-25-17-9-7-6-8-10-17)12-19(22)18(20(23)24-22)14-21(2,3)4/h5-10,16,18-19H,1,11-15H2,2-4H3/t16-,18+,19+,22+/m1/s1.
What are the key properties of (3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 358.55 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 15258087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).