5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C21H26O2S — CID 14565072

IUPAC5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CSc4ccccc4)C3C=C12
InChIInChI=1S/C21H26O2S/c1-14-7-6-10-21(2)12-19-16(11-18(14)21)17(20(22)23-19)13-24-15-8-4-3-5-9-15/h3-5,8-9,11,14,16-17,19H,6-7,10,12-13H2,1-2H3
InChIKeyYBXAPCZNKYMSHV-UHFFFAOYSA-N
MW342.50 g/mol
LogP5.09
Rot. Bonds3

About 5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 14565072) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is 5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID14565072
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CSc4ccccc4)C3C=C12
InChIInChI=1S/C21H26O2S/c1-14-7-6-10-21(2)12-19-16(11-18(14)21)17(20(22)23-19)13-24-15-8-4-3-5-9-15/h3-5,8-9,11,14,16-17,19H,6-7,10,12-13H2,1-2H3
InChIKeyYBXAPCZNKYMSHV-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3S,3aS,5aS,9bS)-3-[(2-fluorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188957
(3S,3aS,5aS,9bS)-3-[(4-fluorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188958
(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188963
(3S,3aS,5aS,9bS)-3-[(3,4-difluorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188967
(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188964
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188956
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
3-(((2-Chloro-4-fluorophenyl)thio)methyl)-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3h)-one
CID 137554883
(3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 12510756

Frequently Asked Questions

What is the IUPAC name of 5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 14565072) is 5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1CCCC2(C)CC3OC(=O)C(CSc4ccccc4)C3C=C12.
What is the InChIKey of 5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is YBXAPCZNKYMSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2S/c1-14-7-6-10-21(2)12-19-16(11-18(14)21)17(20(22)23-19)13-24-15-8-4-3-5-9-15/h3-5,8-9,11,14,16-17,19H,6-7,10,12-13H2,1-2H3.
What are the key properties of 5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 342.50 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8a-dimethyl-3-(phenylsulfanylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 14565072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).