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

C32H62O3Si2 — CID 158698275

IUPAC(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESC[C@H]1CC[C@](C)([C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2CO[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C32H62O3Si2/c1-23-16-18-31(8,24(20-23)21-34-36(10,11)29(2,3)4)27-17-19-32(9)26(14-15-28(32)33)25(27)22-35-37(12,13)30(5,6)7/h23-27H,14-22H2,1-13H3/t23-,24+,25-,26-,27-,31-,32-/m0/s1
InChIKeyRIOJNIPJEQILLT-RAUUDXAVSA-N
MW551.02 g/mol
LogP9.48
Rot. Bonds7

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

(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (PubChem CID 158698275) has the molecular formula C32H62O3Si2 and a molecular weight of 551.02 g/mol. Its IUPAC name is (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
PubChem CID158698275
Molecular FormulaC32H62O3Si2
Molecular Weight551.02 g/mol
Exact Mass550.42
IUPAC Name(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESC[C@H]1CC[C@](C)([C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2CO[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C32H62O3Si2/c1-23-16-18-31(8,24(20-23)21-34-36(10,11)29(2,3)4)27-17-19-32(9)26(14-15-28(32)33)25(27)22-35-37(12,13)30(5,6)7/h23-27H,14-22H2,1-13H3/t23-,24+,25-,26-,27-,31-,32-/m0/s1
InChIKeyRIOJNIPJEQILLT-RAUUDXAVSA-N
XLogP9.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.02
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylcarbamic acid
CID 90424019
tert-butyl N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]carbamate
CID 131745872
[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol
CID 162214905
(1S,3S,4S)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(pyrazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-ethyl-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazole;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol
CID 158009372
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane
CID 158294615
cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one
CID 156687063
(8R,9R,10S,13S,14S)-7-chloro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 57254026
3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 524932
1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine
CID 90424235
(1R,2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-one
CID 157184373
methyl (4R)-4-[(4R,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]pent-2-enoate
CID 91358326
methyl (4R)-4-[(1R,4S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 58349588

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The IUPAC name of (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (CID 158698275) is (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.
What is the SMILES notation for (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The canonical SMILES for (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is C[C@H]1CC[C@](C)([C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2CO[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The InChIKey is RIOJNIPJEQILLT-RAUUDXAVSA-N. The full InChI is InChI=1S/C32H62O3Si2/c1-23-16-18-31(8,24(20-23)21-34-36(10,11)29(2,3)4)27-17-19-32(9)26(14-15-28(32)33)25(27)22-35-37(12,13)30(5,6)7/h23-27H,14-22H2,1-13H3/t23-,24+,25-,26-,27-,31-,32-/m0/s1.
What are the key properties of (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one has a molecular weight of 551.02 g/mol, XLogP of 9.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is sourced from PubChem (CID 158698275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).