(3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C24H30O2Si — CID 10523724

IUPAC(3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](OC1C[C@H]2CC(=O)C[C@H]2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H30O2Si/c1-24(2,3)27(22-10-6-4-7-11-22,23-12-8-5-9-13-23)26-21-16-18-14-20(25)15-19(18)17-21/h4-13,18-19,21H,14-17H2,1-3H3/t18-,19+,21?
InChIKeyVXWHJZKIBZBRHJ-PMSBKCLSSA-N
MW378.59 g/mol
LogP4.32
Rot. Bonds4

About (3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 10523724) has the molecular formula C24H30O2Si and a molecular weight of 378.59 g/mol. Its IUPAC name is (3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID10523724
Molecular FormulaC24H30O2Si
Molecular Weight378.59 g/mol
Exact Mass378.20
IUPAC Name(3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](OC1C[C@H]2CC(=O)C[C@H]2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H30O2Si/c1-24(2,3)27(22-10-6-4-7-11-22,23-12-8-5-9-13-23)26-21-16-18-14-20(25)15-19(18)17-21/h4-13,18-19,21H,14-17H2,1-3H3/t18-,19+,21?
InChIKeyVXWHJZKIBZBRHJ-PMSBKCLSSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 10523724) is (3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC(C)(C)[Si](OC1C[C@H]2CC(=O)C[C@H]2C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is VXWHJZKIBZBRHJ-PMSBKCLSSA-N. The full InChI is InChI=1S/C24H30O2Si/c1-24(2,3)27(22-10-6-4-7-11-22,23-12-8-5-9-13-23)26-21-16-18-14-20(25)15-19(18)17-21/h4-13,18-19,21H,14-17H2,1-3H3/t18-,19+,21?.
What are the key properties of (3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 378.59 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 10523724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).