(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one

C37H72O4Si3 — CID 90423727

IUPAC(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]([C@]2(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2CO[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)C=C[C@@H]12
InChIInChI=1S/C37H72O4Si3/c1-33(2,3)42(12,13)39-25-27-24-28(41-44(16,17)35(7,8)9)20-22-36(27,10)31-21-23-37(11)30(18-19-32(37)38)29(31)26-40-43(14,15)34(4,5)6/h18-19,27-31H,20-26H2,1-17H3/t27-,28+,29+,30+,31+,36-,37+/m1/s1
InChIKeyKSBPIBPMFRMITQ-GYPWVULQSA-N
MW665.24 g/mol
LogP11.01
Rot. Bonds9

About (3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one

(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one (PubChem CID 90423727) has the molecular formula C37H72O4Si3 and a molecular weight of 665.24 g/mol. Its IUPAC name is (3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one.

Molecular Properties

Compound Name(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one
PubChem CID90423727
Molecular FormulaC37H72O4Si3
Molecular Weight665.24 g/mol
Exact Mass664.47
IUPAC Name(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]([C@]2(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2CO[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)C=C[C@@H]12
InChIInChI=1S/C37H72O4Si3/c1-33(2,3)42(12,13)39-25-27-24-28(41-44(16,17)35(7,8)9)20-22-36(27,10)31-21-23-37(11)30(18-19-32(37)38)29(31)26-40-43(14,15)34(4,5)6/h18-19,27-31H,20-26H2,1-17H3/t27-,28+,29+,30+,31+,36-,37+/m1/s1
InChIKeyKSBPIBPMFRMITQ-GYPWVULQSA-N
XLogP11.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.24
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one?
The IUPAC name of (3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one (CID 90423727) is (3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one.
What is the SMILES notation for (3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one?
The canonical SMILES for (3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]([C@]2(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2CO[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)C=C[C@@H]12.
What is the InChIKey of (3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one?
The InChIKey is KSBPIBPMFRMITQ-GYPWVULQSA-N. The full InChI is InChI=1S/C37H72O4Si3/c1-33(2,3)42(12,13)39-25-27-24-28(41-44(16,17)35(7,8)9)20-22-36(27,10)31-21-23-37(11)30(18-19-32(37)38)29(31)26-40-43(14,15)34(4,5)6/h18-19,27-31H,20-26H2,1-17H3/t27-,28+,29+,30+,31+,36-,37+/m1/s1.
What are the key properties of (3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one?
(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one has a molecular weight of 665.24 g/mol, XLogP of 11.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-inden-1-one is sourced from PubChem (CID 90423727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).