(1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C17H32O3Si — CID 90437909

IUPAC(1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC[C@@H]1C(=O)C[C@H]2C1C[C@@H](O)[C@@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-7-11-12-8-16(19)14(13(12)9-15(11)18)10-20-21(5,6)17(2,3)4/h11-14,16,19H,7-10H2,1-6H3/t11-,12?,13-,14+,16+/m0/s1
InChIKeyUUPIQYCJRHZTSK-QGMOTEBLSA-N
MW312.53 g/mol
LogP3.62
Rot. Bonds4

About (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 90437909) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID90437909
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC[C@@H]1C(=O)C[C@H]2C1C[C@@H](O)[C@@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-7-11-12-8-16(19)14(13(12)9-15(11)18)10-20-21(5,6)17(2,3)4/h11-14,16,19H,7-10H2,1-6H3/t11-,12?,13-,14+,16+/m0/s1
InChIKeyUUPIQYCJRHZTSK-QGMOTEBLSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-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 (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 90437909) is (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC[C@@H]1C(=O)C[C@H]2C1C[C@@H](O)[C@@H]2CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is UUPIQYCJRHZTSK-QGMOTEBLSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-7-11-12-8-16(19)14(13(12)9-15(11)18)10-20-21(5,6)17(2,3)4/h11-14,16,19H,7-10H2,1-6H3/t11-,12?,13-,14+,16+/m0/s1.
What are the key properties of (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 312.53 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 90437909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).