(4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one

C21H34O2Si — CID 15828083

IUPAC(4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one
SMILESCC1=C2CC(=O)C=C2C[C@H]2CC(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C21H34O2Si/c1-13-17-11-16(22)10-14(17)9-15-12-21(5,6)19(18(13)15)23-24(7,8)20(2,3)4/h10,15,18-19H,9,11-12H2,1-8H3/t15-,18-,19+/m0/s1
InChIKeySHKHCUODOPLWLY-ZYSHUDEJSA-N
MW346.59 g/mol
LogP5.66
Rot. Bonds2

About (4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one

(4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one (PubChem CID 15828083) has the molecular formula C21H34O2Si and a molecular weight of 346.59 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one.

Molecular Properties

Compound Name(4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one
PubChem CID15828083
Molecular FormulaC21H34O2Si
Molecular Weight346.59 g/mol
Exact Mass346.23
IUPAC Name(4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one
SMILESCC1=C2CC(=O)C=C2C[C@H]2CC(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C21H34O2Si/c1-13-17-11-16(22)10-14(17)9-15-12-21(5,6)19(18(13)15)23-24(7,8)20(2,3)4/h10,15,18-19H,9,11-12H2,1-8H3/t15-,18-,19+/m0/s1
InChIKeySHKHCUODOPLWLY-ZYSHUDEJSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.59
LogP ≤ 55.66
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 (4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one?
The IUPAC name of (4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one (CID 15828083) is (4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one.
What is the SMILES notation for (4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one?
The canonical SMILES for (4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one is CC1=C2CC(=O)C=C2C[C@H]2CC(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12.
What is the InChIKey of (4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one?
The InChIKey is SHKHCUODOPLWLY-ZYSHUDEJSA-N. The full InChI is InChI=1S/C21H34O2Si/c1-13-17-11-16(22)10-14(17)9-15-12-21(5,6)19(18(13)15)23-24(7,8)20(2,3)4/h10,15,18-19H,9,11-12H2,1-8H3/t15-,18-,19+/m0/s1.
What are the key properties of (4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one?
(4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one has a molecular weight of 346.59 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one is sourced from PubChem (CID 15828083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).