(3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

C18H26O2SSi — CID 10337003

IUPAC(3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESC[Si](C)(C)C(Sc1ccccc1)C1C(=O)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C18H26O2SSi/c1-22(2,3)18(21-13-9-5-4-6-10-13)16-14-11-7-8-12-15(14)20-17(16)19/h4-6,9-10,14-16,18H,7-8,11-12H2,1-3H3/t14-,15-,16?,18?/m1/s1
InChIKeyFWPAZCZRBVFEOP-RSIVFMTNSA-N
MW334.56 g/mol
LogP4.76
Rot. Bonds4

About (3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

(3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 10337003) has the molecular formula C18H26O2SSi and a molecular weight of 334.56 g/mol. Its IUPAC name is (3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID10337003
Molecular FormulaC18H26O2SSi
Molecular Weight334.56 g/mol
Exact Mass334.14
IUPAC Name(3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESC[Si](C)(C)C(Sc1ccccc1)C1C(=O)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C18H26O2SSi/c1-22(2,3)18(21-13-9-5-4-6-10-13)16-14-11-7-8-12-15(14)20-17(16)19/h4-6,9-10,14-16,18H,7-8,11-12H2,1-3H3/t14-,15-,16?,18?/m1/s1
InChIKeyFWPAZCZRBVFEOP-RSIVFMTNSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.56
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580071
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580775
(3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 12510756
(3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(phenylsulfanylmethyl)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 10936440
(3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 11565318
(3aR,7aS)-3-(phenylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 12209244
5,8a-Dimethyl-3-((phenylthio)methyl)-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3h)-one
CID 14565072
(3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 139053750
(3r,3Ar,8ar,9ar)-8a-methyl-5-methylene-3-[(phenylthio)methyl]decahydronaphtho[2,3-b]furan-2(3h)-one
CID 146015102
(1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one
CID 162411361

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 10337003) is (3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is C[Si](C)(C)C(Sc1ccccc1)C1C(=O)O[C@@H]2CCCC[C@@H]12.
What is the InChIKey of (3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is FWPAZCZRBVFEOP-RSIVFMTNSA-N. The full InChI is InChI=1S/C18H26O2SSi/c1-22(2,3)18(21-13-9-5-4-6-10-13)16-14-11-7-8-12-15(14)20-17(16)19/h4-6,9-10,14-16,18H,7-8,11-12H2,1-3H3/t14-,15-,16?,18?/m1/s1.
What are the key properties of (3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 334.56 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 10337003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).