[(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol

C28H52O2Si — CID 58103770

IUPAC[(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol
SMILESC=C1CCC2[C@H](CO)C([C@@]3(C)C[C@@H](C)[C@@H](C)C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C28H52O2Si/c1-19-15-22(18-30-31(9,10)26(4,5)6)28(8,16-20(19)2)25-13-14-27(7)21(3)11-12-24(27)23(25)17-29/h19-20,22-25,29H,3,11-18H2,1-2,4-10H3/t19-,20+,22+,23-,24?,25?,27+,28-/m0/s1
InChIKeyJJQCDUACWNUJBH-FZTQGQLBSA-N
MW448.81 g/mol
LogP7.69
Rot. Bonds5

About [(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol

[(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol (PubChem CID 58103770) has the molecular formula C28H52O2Si and a molecular weight of 448.81 g/mol. Its IUPAC name is [(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol.

Molecular Properties

Compound Name[(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol
PubChem CID58103770
Molecular FormulaC28H52O2Si
Molecular Weight448.81 g/mol
Exact Mass448.37
IUPAC Name[(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol
SMILESC=C1CCC2[C@H](CO)C([C@@]3(C)C[C@@H](C)[C@@H](C)C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C28H52O2Si/c1-19-15-22(18-30-31(9,10)26(4,5)6)28(8,16-20(19)2)25-13-14-27(7)21(3)11-12-24(27)23(25)17-29/h19-20,22-25,29H,3,11-18H2,1-2,4-10H3/t19-,20+,22+,23-,24?,25?,27+,28-/m0/s1
InChIKeyJJQCDUACWNUJBH-FZTQGQLBSA-N
XLogP7.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.81
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol?
The IUPAC name of [(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol (CID 58103770) is [(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol.
What is the SMILES notation for [(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol?
The canonical SMILES for [(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol is C=C1CCC2[C@H](CO)C([C@@]3(C)C[C@@H](C)[C@@H](C)C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C.
What is the InChIKey of [(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol?
The InChIKey is JJQCDUACWNUJBH-FZTQGQLBSA-N. The full InChI is InChI=1S/C28H52O2Si/c1-19-15-22(18-30-31(9,10)26(4,5)6)28(8,16-20(19)2)25-13-14-27(7)21(3)11-12-24(27)23(25)17-29/h19-20,22-25,29H,3,11-18H2,1-2,4-10H3/t19-,20+,22+,23-,24?,25?,27+,28-/m0/s1.
What are the key properties of [(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol?
[(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol has a molecular weight of 448.81 g/mol, XLogP of 7.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7aS)-5-[(1R,2S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4,5-trimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol is sourced from PubChem (CID 58103770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).