(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

C20H26O2S — CID 10936440

IUPAC(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
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CSc3ccccc3)[C@@H]12
InChIInChI=1S/C20H26O2S/c1-13-19-17(20(21)22-13)11-14-7-5-6-10-16(14)18(19)12-23-15-8-3-2-4-9-15/h2-4,8-9,13-14,16-19H,5-7,10-12H2,1H3/t13-,14+,16-,17-,18+,19-/m0/s1
InChIKeyMSZHCXNAJRPUON-QILXNOBMSA-N
MW330.49 g/mol
LogP4.78
Rot. Bonds3

About (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

(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 (PubChem CID 10936440) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10936440
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name(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
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CSc3ccccc3)[C@@H]12
InChIInChI=1S/C20H26O2S/c1-13-19-17(20(21)22-13)11-14-7-5-6-10-16(14)18(19)12-23-15-8-3-2-4-9-15/h2-4,8-9,13-14,16-19H,5-7,10-12H2,1H3/t13-,14+,16-,17-,18+,19-/m0/s1
InChIKeyMSZHCXNAJRPUON-QILXNOBMSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CSc3ccccc3)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is MSZHCXNAJRPUON-QILXNOBMSA-N. The full InChI is InChI=1S/C20H26O2S/c1-13-19-17(20(21)22-13)11-14-7-5-6-10-16(14)18(19)12-23-15-8-3-2-4-9-15/h2-4,8-9,13-14,16-19H,5-7,10-12H2,1H3/t13-,14+,16-,17-,18+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 330.49 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10936440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).