(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one

C19H36O2Si2 — CID 134835256

IUPAC(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC(=O)[C@@H]2C(=C[Si](C)(C)C)CC[C@@H]21
InChIInChI=1S/C19H36O2Si2/c1-19(2,3)23(7,8)21-17-12-11-16(20)18-14(9-10-15(17)18)13-22(4,5)6/h13,15,17-18H,9-12H2,1-8H3/t15-,17+,18-/m1/s1
InChIKeyJCSMFTMKRYZECT-BPQIPLTHSA-N
MW352.67 g/mol
LogP5.57
Rot. Bonds3

About (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one

(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one (PubChem CID 134835256) has the molecular formula C19H36O2Si2 and a molecular weight of 352.67 g/mol. Its IUPAC name is (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one
PubChem CID134835256
Molecular FormulaC19H36O2Si2
Molecular Weight352.67 g/mol
Exact Mass352.23
IUPAC Name(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC(=O)[C@@H]2C(=C[Si](C)(C)C)CC[C@@H]21
InChIInChI=1S/C19H36O2Si2/c1-19(2,3)23(7,8)21-17-12-11-16(20)18-14(9-10-15(17)18)13-22(4,5)6/h13,15,17-18H,9-12H2,1-8H3/t15-,17+,18-/m1/s1
InChIKeyJCSMFTMKRYZECT-BPQIPLTHSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.67
LogP ≤ 55.57
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 (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one?
The IUPAC name of (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one (CID 134835256) is (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one.
What is the SMILES notation for (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one?
The canonical SMILES for (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one is CC(C)(C)[Si](C)(C)O[C@H]1CCC(=O)[C@@H]2C(=C[Si](C)(C)C)CC[C@@H]21.
What is the InChIKey of (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one?
The InChIKey is JCSMFTMKRYZECT-BPQIPLTHSA-N. The full InChI is InChI=1S/C19H36O2Si2/c1-19(2,3)23(7,8)21-17-12-11-16(20)18-14(9-10-15(17)18)13-22(4,5)6/h13,15,17-18H,9-12H2,1-8H3/t15-,17+,18-/m1/s1.
What are the key properties of (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one?
(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one has a molecular weight of 352.67 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one is sourced from PubChem (CID 134835256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).