(1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one

C29H38O2Si — CID 102409633

IUPAC(1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCC[C@@H]1C(=O)C([C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C2CCCC[C@H]21
InChIInChI=1S/C29H38O2Si/c1-6-24-25-19-13-14-20-26(25)27(28(24)30)21(2)31-32(29(3,4)5,22-15-9-7-10-16-22)23-17-11-8-12-18-23/h7-12,15-18,21,24-25H,6,13-14,19-20H2,1-5H3/t21-,24-,25-/m0/s1
InChIKeyHGMLMSBDDFNZDZ-TUSQITKMSA-N
MW446.71 g/mol
LogP6.05
Rot. Bonds6

About (1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one

(1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 102409633) has the molecular formula C29H38O2Si and a molecular weight of 446.71 g/mol. Its IUPAC name is (1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name(1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID102409633
Molecular FormulaC29H38O2Si
Molecular Weight446.71 g/mol
Exact Mass446.26
IUPAC Name(1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCC[C@@H]1C(=O)C([C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C2CCCC[C@H]21
InChIInChI=1S/C29H38O2Si/c1-6-24-25-19-13-14-20-26(25)27(28(24)30)21(2)31-32(29(3,4)5,22-15-9-7-10-16-22)23-17-11-8-12-18-23/h7-12,15-18,21,24-25H,6,13-14,19-20H2,1-5H3/t21-,24-,25-/m0/s1
InChIKeyHGMLMSBDDFNZDZ-TUSQITKMSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.71
LogP ≤ 56.05
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 (1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of (1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one (CID 102409633) is (1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for (1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for (1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one is CC[C@@H]1C(=O)C([C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C2CCCC[C@H]21.
What is the InChIKey of (1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is HGMLMSBDDFNZDZ-TUSQITKMSA-N. The full InChI is InChI=1S/C29H38O2Si/c1-6-24-25-19-13-14-20-26(25)27(28(24)30)21(2)31-32(29(3,4)5,22-15-9-7-10-16-22)23-17-11-8-12-18-23/h7-12,15-18,21,24-25H,6,13-14,19-20H2,1-5H3/t21-,24-,25-/m0/s1.
What are the key properties of (1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one?
(1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one has a molecular weight of 446.71 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 102409633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).