(3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one

C23H38O3Si — CID 101356463

IUPAC(3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=C(/C=C(/C)OC)CC2C1
InChIInChI=1S/C23H38O3Si/c1-15(2)17-12-19-13-18(11-16(3)25-8)21(23(19,7)20(24)14-17)26-27(9,10)22(4,5)6/h11,17,19H,1,12-14H2,2-10H3/b16-11-/t17-,19?,23-/m1/s1
InChIKeyUMLGRNFZVDTHLY-XGMZWJCPSA-N
MW390.64 g/mol
LogP6.39
Rot. Bonds5

About (3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one

(3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one (PubChem CID 101356463) has the molecular formula C23H38O3Si and a molecular weight of 390.64 g/mol. Its IUPAC name is (3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one
PubChem CID101356463
Molecular FormulaC23H38O3Si
Molecular Weight390.64 g/mol
Exact Mass390.26
IUPAC Name(3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=C(/C=C(/C)OC)CC2C1
InChIInChI=1S/C23H38O3Si/c1-15(2)17-12-19-13-18(11-16(3)25-8)21(23(19,7)20(24)14-17)26-27(9,10)22(4,5)6/h11,17,19H,1,12-14H2,2-10H3/b16-11-/t17-,19?,23-/m1/s1
InChIKeyUMLGRNFZVDTHLY-XGMZWJCPSA-N
XLogP6.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.64
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-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 (3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one?
The IUPAC name of (3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one (CID 101356463) is (3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one?
The canonical SMILES for (3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one is C=C(C)[C@H]1CC(=O)[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=C(/C=C(/C)OC)CC2C1.
What is the InChIKey of (3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one?
The InChIKey is UMLGRNFZVDTHLY-XGMZWJCPSA-N. The full InChI is InChI=1S/C23H38O3Si/c1-15(2)17-12-19-13-18(11-16(3)25-8)21(23(19,7)20(24)14-17)26-27(9,10)22(4,5)6/h11,17,19H,1,12-14H2,2-10H3/b16-11-/t17-,19?,23-/m1/s1.
What are the key properties of (3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one?
(3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one has a molecular weight of 390.64 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 101356463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).