(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid

C17H32O3Si — CID 18666348

IUPAC(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]12
InChIInChI=1S/C17H32O3Si/c1-16(2,3)21(5,6)20-14-8-7-11-17(4)12(14)9-10-13(17)15(18)19/h12-14H,7-11H2,1-6H3,(H,18,19)/t12-,13+,14-,17-/m0/s1
InChIKeyMDPYOHIXWATBEX-LOUJCGABSA-N
MW312.53 g/mol
LogP4.68
Rot. Bonds3

About (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid

(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid (PubChem CID 18666348) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid
PubChem CID18666348
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]12
InChIInChI=1S/C17H32O3Si/c1-16(2,3)21(5,6)20-14-8-7-11-17(4)12(14)9-10-13(17)15(18)19/h12-14H,7-11H2,1-6H3,(H,18,19)/t12-,13+,14-,17-/m0/s1
InChIKeyMDPYOHIXWATBEX-LOUJCGABSA-N
XLogP4.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid?
The IUPAC name of (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid (CID 18666348) is (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid.
What is the SMILES notation for (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid?
The canonical SMILES for (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]12.
What is the InChIKey of (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid?
The InChIKey is MDPYOHIXWATBEX-LOUJCGABSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-16(2,3)21(5,6)20-14-8-7-11-17(4)12(14)9-10-13(17)15(18)19/h12-14H,7-11H2,1-6H3,(H,18,19)/t12-,13+,14-,17-/m0/s1.
What are the key properties of (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid?
(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid has a molecular weight of 312.53 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid is sourced from PubChem (CID 18666348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).