(2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid

C24H44O4Si — CID 22882736

IUPAC(2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid
SMILESC[C@H](CCC[C@@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C24H44O4Si/c1-17(18-13-14-19-20(25)12-10-15-23(18,19)5)11-9-16-24(6,21(26)27)28-29(7,8)22(2,3)4/h17-19H,9-16H2,1-8H3,(H,26,27)/t17-,18-,19?,23-,24-/m1/s1
InChIKeyVOPZZFVMTJHEGS-YWOOUSLBSA-N
MW424.70 g/mol
LogP6.44
Rot. Bonds8

About (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid

(2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid (PubChem CID 22882736) has the molecular formula C24H44O4Si and a molecular weight of 424.70 g/mol. Its IUPAC name is (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid.

Molecular Properties

Compound Name(2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid
PubChem CID22882736
Molecular FormulaC24H44O4Si
Molecular Weight424.70 g/mol
Exact Mass424.30
IUPAC Name(2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid
SMILESC[C@H](CCC[C@@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C24H44O4Si/c1-17(18-13-14-19-20(25)12-10-15-23(18,19)5)11-9-16-24(6,21(26)27)28-29(7,8)22(2,3)4/h17-19H,9-16H2,1-8H3,(H,26,27)/t17-,18-,19?,23-,24-/m1/s1
InChIKeyVOPZZFVMTJHEGS-YWOOUSLBSA-N
XLogP6.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid?
The IUPAC name of (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid (CID 22882736) is (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid.
What is the SMILES notation for (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid?
The canonical SMILES for (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid is C[C@H](CCC[C@@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H]1CCC2C(=O)CCC[C@@]21C.
What is the InChIKey of (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid?
The InChIKey is VOPZZFVMTJHEGS-YWOOUSLBSA-N. The full InChI is InChI=1S/C24H44O4Si/c1-17(18-13-14-19-20(25)12-10-15-23(18,19)5)11-9-16-24(6,21(26)27)28-29(7,8)22(2,3)4/h17-19H,9-16H2,1-8H3,(H,26,27)/t17-,18-,19?,23-,24-/m1/s1.
What are the key properties of (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid?
(2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid has a molecular weight of 424.70 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid is sourced from PubChem (CID 22882736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).