(3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one

C22H40O4Si — CID 134949763

IUPAC(3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one
SMILESCC(C)[C@@H]1[C@@H](OCOCC[Si](C)(C)C)C[C@@]2(C)C[C@@H]3[C@H](C[C@H]12)OC(=O)[C@H]3C
InChIInChI=1S/C22H40O4Si/c1-14(2)20-17-10-18-16(15(3)21(23)26-18)11-22(17,4)12-19(20)25-13-24-8-9-27(5,6)7/h14-20H,8-13H2,1-7H3/t15-,16-,17+,18-,19-,20-,22+/m0/s1
InChIKeyCQSHVNBWDXFKPL-DEAJMQISSA-N
MW396.64 g/mol
LogP4.95
Rot. Bonds7

About (3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one

(3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one (PubChem CID 134949763) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is (3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one
PubChem CID134949763
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name(3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one
SMILESCC(C)[C@@H]1[C@@H](OCOCC[Si](C)(C)C)C[C@@]2(C)C[C@@H]3[C@H](C[C@H]12)OC(=O)[C@H]3C
InChIInChI=1S/C22H40O4Si/c1-14(2)20-17-10-18-16(15(3)21(23)26-18)11-22(17,4)12-19(20)25-13-24-8-9-27(5,6)7/h14-20H,8-13H2,1-7H3/t15-,16-,17+,18-,19-,20-,22+/m0/s1
InChIKeyCQSHVNBWDXFKPL-DEAJMQISSA-N
XLogP4.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.64
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one (CID 134949763) is (3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one is CC(C)[C@@H]1[C@@H](OCOCC[Si](C)(C)C)C[C@@]2(C)C[C@@H]3[C@H](C[C@H]12)OC(=O)[C@H]3C.
What is the InChIKey of (3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one?
The InChIKey is CQSHVNBWDXFKPL-DEAJMQISSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-14(2)20-17-10-18-16(15(3)21(23)26-18)11-22(17,4)12-19(20)25-13-24-8-9-27(5,6)7/h14-20H,8-13H2,1-7H3/t15-,16-,17+,18-,19-,20-,22+/m0/s1.
What are the key properties of (3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one?
(3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one has a molecular weight of 396.64 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one is sourced from PubChem (CID 134949763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).