(2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid

C21H38O4Si — CID 70185222

IUPAC(2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid
SMILESC[C@H](CCC[C@@](C)(O[Si](C)(C)C)C(=O)O)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C21H38O4Si/c1-15(9-7-14-21(3,19(23)24)25-26(4,5)6)16-11-12-17-18(22)10-8-13-20(16,17)2/h15-17H,7-14H2,1-6H3,(H,23,24)/t15-,16-,17?,20-,21-/m1/s1
InChIKeyBRTYJTSCPMHGSH-REOLGFDMSA-N
MW382.62 g/mol
LogP5.27
Rot. Bonds8

About (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid

(2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid (PubChem CID 70185222) has the molecular formula C21H38O4Si and a molecular weight of 382.62 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-methyl-2-trimethylsilyloxyheptanoic 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-methyl-2-trimethylsilyloxyheptanoic acid
PubChem CID70185222
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name(2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid
SMILESC[C@H](CCC[C@@](C)(O[Si](C)(C)C)C(=O)O)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C21H38O4Si/c1-15(9-7-14-21(3,19(23)24)25-26(4,5)6)16-11-12-17-18(22)10-8-13-20(16,17)2/h15-17H,7-14H2,1-6H3,(H,23,24)/t15-,16-,17?,20-,21-/m1/s1
InChIKeyBRTYJTSCPMHGSH-REOLGFDMSA-N
XLogP5.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
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 (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic 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-methyl-2-trimethylsilyloxyheptanoic acid (CID 70185222) is (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic 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-methyl-2-trimethylsilyloxyheptanoic 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-methyl-2-trimethylsilyloxyheptanoic acid is C[C@H](CCC[C@@](C)(O[Si](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-methyl-2-trimethylsilyloxyheptanoic acid?
The InChIKey is BRTYJTSCPMHGSH-REOLGFDMSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-15(9-7-14-21(3,19(23)24)25-26(4,5)6)16-11-12-17-18(22)10-8-13-20(16,17)2/h15-17H,7-14H2,1-6H3,(H,23,24)/t15-,16-,17?,20-,21-/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-methyl-2-trimethylsilyloxyheptanoic acid?
(2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid has a molecular weight of 382.62 g/mol, XLogP of 5.27, 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-methyl-2-trimethylsilyloxyheptanoic acid is sourced from PubChem (CID 70185222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).