(1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one

C19H34O2Si — CID 58379387

IUPAC(1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
SMILESC=C[C@@]1(C)C(=O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]21
InChIInChI=1S/C19H34O2Si/c1-9-18(5)14-10-11-16(19(14,6)13-12-15(18)20)21-22(7,8)17(2,3)4/h9,14,16H,1,10-13H2,2-8H3/t14-,16-,18+,19-/m0/s1
InChIKeyBPNQLUIVOBFUON-WQCNXYOZSA-N
MW322.57 g/mol
LogP5.35
Rot. Bonds3

About (1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one

(1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one (PubChem CID 58379387) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is (1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one.

Molecular Properties

Compound Name(1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
PubChem CID58379387
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name(1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
SMILESC=C[C@@]1(C)C(=O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]21
InChIInChI=1S/C19H34O2Si/c1-9-18(5)14-10-11-16(19(14,6)13-12-15(18)20)21-22(7,8)17(2,3)4/h9,14,16H,1,10-13H2,2-8H3/t14-,16-,18+,19-/m0/s1
InChIKeyBPNQLUIVOBFUON-WQCNXYOZSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one?
The IUPAC name of (1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one (CID 58379387) is (1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one.
What is the SMILES notation for (1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one?
The canonical SMILES for (1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one is C=C[C@@]1(C)C(=O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]21.
What is the InChIKey of (1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one?
The InChIKey is BPNQLUIVOBFUON-WQCNXYOZSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-9-18(5)14-10-11-16(19(14,6)13-12-15(18)20)21-22(7,8)17(2,3)4/h9,14,16H,1,10-13H2,2-8H3/t14-,16-,18+,19-/m0/s1.
What are the key properties of (1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one?
(1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one has a molecular weight of 322.57 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one is sourced from PubChem (CID 58379387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).