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

C21H40O3Si2 — CID 15422439

IUPAC(4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2CC(=O)C=C2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O3Si2/c1-20(2,3)25(7,8)23-18-12-11-15-13-16(22)14-17(15)19(18)24-26(9,10)21(4,5)6/h14-15,18-19H,11-13H2,1-10H3/t15-,18-,19-/m0/s1
InChIKeyYYMGJEFZEOFYBX-SNRMKQJTSA-N
MW396.72 g/mol
LogP6.08
Rot. Bonds4

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

(4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 15422439) has the molecular formula C21H40O3Si2 and a molecular weight of 396.72 g/mol. Its IUPAC name is (4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name(4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID15422439
Molecular FormulaC21H40O3Si2
Molecular Weight396.72 g/mol
Exact Mass396.25
IUPAC Name(4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2CC(=O)C=C2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O3Si2/c1-20(2,3)25(7,8)23-18-12-11-15-13-16(22)14-17(15)19(18)24-26(9,10)21(4,5)6/h14-15,18-19H,11-13H2,1-10H3/t15-,18-,19-/m0/s1
InChIKeyYYMGJEFZEOFYBX-SNRMKQJTSA-N
XLogP6.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.72
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of (4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4,5,6,7,7a-hexahydroinden-2-one (CID 15422439) is (4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for (4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for (4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4,5,6,7,7a-hexahydroinden-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2CC(=O)C=C2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is YYMGJEFZEOFYBX-SNRMKQJTSA-N. The full InChI is InChI=1S/C21H40O3Si2/c1-20(2,3)25(7,8)23-18-12-11-15-13-16(22)14-17(15)19(18)24-26(9,10)21(4,5)6/h14-15,18-19H,11-13H2,1-10H3/t15-,18-,19-/m0/s1.
What are the key properties of (4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4,5,6,7,7a-hexahydroinden-2-one?
(4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4,5,6,7,7a-hexahydroinden-2-one has a molecular weight of 396.72 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 15422439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).