(4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C31H60O3Si2 — CID 70643550

IUPAC(4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCC(C)(C)[Si](C)(C)OCC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@]2(C)C=CCC2[C@@H]1O
InChIInChI=1S/C31H60O3Si2/c1-28(2,3)35(9,10)33-21-17-23-22-24(34-36(11,12)29(4,5)6)15-20-31(23,8)26-16-19-30(7)18-13-14-25(30)27(26)32/h13,18,23-27,32H,14-17,19-22H2,1-12H3/t23-,24-,25?,26?,27-,30-,31-/m0/s1
InChIKeyLMMIJSGZTUVHNN-DFYIZTMXSA-N
MW536.99 g/mol
LogP8.95
Rot. Bonds7

About (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

(4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 70643550) has the molecular formula C31H60O3Si2 and a molecular weight of 536.99 g/mol. Its IUPAC name is (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name(4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID70643550
Molecular FormulaC31H60O3Si2
Molecular Weight536.99 g/mol
Exact Mass536.41
IUPAC Name(4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCC(C)(C)[Si](C)(C)OCC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@]2(C)C=CCC2[C@@H]1O
InChIInChI=1S/C31H60O3Si2/c1-28(2,3)35(9,10)33-21-17-23-22-24(34-36(11,12)29(4,5)6)15-20-31(23,8)26-16-19-30(7)18-13-14-25(30)27(26)32/h13,18,23-27,32H,14-17,19-22H2,1-12H3/t23-,24-,25?,26?,27-,30-,31-/m0/s1
InChIKeyLMMIJSGZTUVHNN-DFYIZTMXSA-N
XLogP8.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.99
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 70643550) is (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is CC(C)(C)[Si](C)(C)OCC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@]2(C)C=CCC2[C@@H]1O.
What is the InChIKey of (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is LMMIJSGZTUVHNN-DFYIZTMXSA-N. The full InChI is InChI=1S/C31H60O3Si2/c1-28(2,3)35(9,10)33-21-17-23-22-24(34-36(11,12)29(4,5)6)15-20-31(23,8)26-16-19-30(7)18-13-14-25(30)27(26)32/h13,18,23-27,32H,14-17,19-22H2,1-12H3/t23-,24-,25?,26?,27-,30-,31-/m0/s1.
What are the key properties of (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
(4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 536.99 g/mol, XLogP of 8.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 70643550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).