(3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

C21H34O3Si — CID 72545478

IUPAC(3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@@](C)(O[Si](CC)(CC)CC)[C@@H]12
InChIInChI=1S/C21H34O3Si/c1-7-25(8-2,9-3)24-21(6)13-12-16-14(4)10-11-17-15(5)20(22)23-19(17)18(16)21/h17-19H,5,7-13H2,1-4,6H3/t17-,18-,19-,21+/m0/s1
InChIKeyABDLPEHSGOOXGV-VNYTWHDVSA-N
MW362.59 g/mol
LogP5.39
Rot. Bonds5

About (3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

(3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (PubChem CID 72545478) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is (3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID72545478
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Name(3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@@](C)(O[Si](CC)(CC)CC)[C@@H]12
InChIInChI=1S/C21H34O3Si/c1-7-25(8-2,9-3)24-21(6)13-12-16-14(4)10-11-17-15(5)20(22)23-19(17)18(16)21/h17-19H,5,7-13H2,1-4,6H3/t17-,18-,19-,21+/m0/s1
InChIKeyABDLPEHSGOOXGV-VNYTWHDVSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (CID 72545478) is (3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@@](C)(O[Si](CC)(CC)CC)[C@@H]12.
What is the InChIKey of (3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The InChIKey is ABDLPEHSGOOXGV-VNYTWHDVSA-N. The full InChI is InChI=1S/C21H34O3Si/c1-7-25(8-2,9-3)24-21(6)13-12-16-14(4)10-11-17-15(5)20(22)23-19(17)18(16)21/h17-19H,5,7-13H2,1-4,6H3/t17-,18-,19-,21+/m0/s1.
What are the key properties of (3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
(3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one has a molecular weight of 362.59 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 72545478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).