(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

C26H48O3Si — CID 90423466

IUPAC(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CC[C@H]2[C@H](O)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CCO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C26H48O3Si/c1-18-9-10-21-23(28)22(12-15-25(18,21)5)26(6)14-11-20(27)17-19(26)13-16-29-30(7,8)24(2,3)4/h19-23,27-28H,1,9-17H2,2-8H3/t19-,20-,21-,22-,23-,25+,26-/m0/s1
InChIKeyPYCHTXWGLNRYKC-PYEQHLQMSA-N
MW436.75 g/mol
LogP6.31
Rot. Bonds5

About (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (PubChem CID 90423466) has the molecular formula C26H48O3Si and a molecular weight of 436.75 g/mol. Its IUPAC name is (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.

Molecular Properties

Compound Name(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
PubChem CID90423466
Molecular FormulaC26H48O3Si
Molecular Weight436.75 g/mol
Exact Mass436.34
IUPAC Name(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CC[C@H]2[C@H](O)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CCO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C26H48O3Si/c1-18-9-10-21-23(28)22(12-15-25(18,21)5)26(6)14-11-20(27)17-19(26)13-16-29-30(7,8)24(2,3)4/h19-23,27-28H,1,9-17H2,2-8H3/t19-,20-,21-,22-,23-,25+,26-/m0/s1
InChIKeyPYCHTXWGLNRYKC-PYEQHLQMSA-N
XLogP6.31
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.75
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol 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 (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The IUPAC name of (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (CID 90423466) is (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.
What is the SMILES notation for (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The canonical SMILES for (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is C=C1CC[C@H]2[C@H](O)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CCO[Si](C)(C)C(C)(C)C)CC[C@]12C.
What is the InChIKey of (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The InChIKey is PYCHTXWGLNRYKC-PYEQHLQMSA-N. The full InChI is InChI=1S/C26H48O3Si/c1-18-9-10-21-23(28)22(12-15-25(18,21)5)26(6)14-11-20(27)17-19(26)13-16-29-30(7,8)24(2,3)4/h19-23,27-28H,1,9-17H2,2-8H3/t19-,20-,21-,22-,23-,25+,26-/m0/s1.
What are the key properties of (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol has a molecular weight of 436.75 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is sourced from PubChem (CID 90423466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).