(3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one

C21H34O3Si — CID 24786551

IUPAC(3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(O[Si](C)(C)C(C)(C)C)C(C)=C3C[C@H]12
InChIInChI=1S/C21H34O3Si/c1-12-9-19-17(14(3)20(22)23-19)10-16-13(2)18(11-15(12)16)24-25(7,8)21(4,5)6/h12,15,17-19H,3,9-11H2,1-2,4-8H3/t12-,15-,17+,18?,19+/m0/s1
InChIKeyFLDUMTNKRGKAOB-PZCBKPRESA-N
MW362.59 g/mol
LogP5.24
Rot. Bonds2

About (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one

(3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one (PubChem CID 24786551) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name(3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one
PubChem CID24786551
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Name(3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(O[Si](C)(C)C(C)(C)C)C(C)=C3C[C@H]12
InChIInChI=1S/C21H34O3Si/c1-12-9-19-17(14(3)20(22)23-19)10-16-13(2)18(11-15(12)16)24-25(7,8)21(4,5)6/h12,15,17-19H,3,9-11H2,1-2,4-8H3/t12-,15-,17+,18?,19+/m0/s1
InChIKeyFLDUMTNKRGKAOB-PZCBKPRESA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 55.24
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'}

Analyze (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one?
The IUPAC name of (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one (CID 24786551) is (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one.
What is the SMILES notation for (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one?
The canonical SMILES for (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one is C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(O[Si](C)(C)C(C)(C)C)C(C)=C3C[C@H]12.
What is the InChIKey of (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one?
The InChIKey is FLDUMTNKRGKAOB-PZCBKPRESA-N. The full InChI is InChI=1S/C21H34O3Si/c1-12-9-19-17(14(3)20(22)23-19)10-16-13(2)18(11-15(12)16)24-25(7,8)21(4,5)6/h12,15,17-19H,3,9-11H2,1-2,4-8H3/t12-,15-,17+,18?,19+/m0/s1.
What are the key properties of (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one?
(3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one has a molecular weight of 362.59 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one is sourced from PubChem (CID 24786551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).