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

C25H46O3Si — CID 174032194

IUPAC(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-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]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C25H46O3Si/c1-17-9-10-20-22(27)21(12-14-24(17,20)5)25(6)13-11-19(26)15-18(25)16-28-29(7,8)23(2,3)4/h18-22,26-27H,1,9-16H2,2-8H3/t18-,19+,20+,21+,22+,24-,25+/m1/s1
InChIKeyWWVNMYLWNXGSAP-CWOJUHNUSA-N
MW422.73 g/mol
LogP5.92
Rot. Bonds4

About (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-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-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (PubChem CID 174032194) has the molecular formula C25H46O3Si and a molecular weight of 422.73 g/mol. Its IUPAC name is (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-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-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
PubChem CID174032194
Molecular FormulaC25H46O3Si
Molecular Weight422.73 g/mol
Exact Mass422.32
IUPAC Name(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-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]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C25H46O3Si/c1-17-9-10-20-22(27)21(12-14-24(17,20)5)25(6)13-11-19(26)15-18(25)16-28-29(7,8)23(2,3)4/h18-22,26-27H,1,9-16H2,2-8H3/t18-,19+,20+,21+,22+,24-,25+/m1/s1
InChIKeyWWVNMYLWNXGSAP-CWOJUHNUSA-N
XLogP5.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.73
LogP ≤ 55.92
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-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-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-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (CID 174032194) is (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-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-[[tert-butyl(dimethyl)silyl]oxymethyl]-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-[[tert-butyl(dimethyl)silyl]oxymethyl]-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]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C.
What is the InChIKey of (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The InChIKey is WWVNMYLWNXGSAP-CWOJUHNUSA-N. The full InChI is InChI=1S/C25H46O3Si/c1-17-9-10-20-22(27)21(12-14-24(17,20)5)25(6)13-11-19(26)15-18(25)16-28-29(7,8)23(2,3)4/h18-22,26-27H,1,9-16H2,2-8H3/t18-,19+,20+,21+,22+,24-,25+/m1/s1.
What are the key properties of (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-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-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol has a molecular weight of 422.73 g/mol, XLogP of 5.92, 4 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-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is sourced from PubChem (CID 174032194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).