(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one

C33H58O6Si2 — CID 156695812

IUPAC(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]([C@@]2(C)CC(=CO)C(=O)C[C@@H]2CO[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)C(=CO)C[C@@H]12
InChIInChI=1S/C33H58O6Si2/c1-30(2,3)40(9,10)38-20-24-16-28(36)23(19-35)17-33(24,8)26-13-14-32(7)27(15-22(18-34)29(32)37)25(26)21-39-41(11,12)31(4,5)6/h18-19,24-27,34-35H,13-17,20-21H2,1-12H3/t24-,25-,26+,27+,32+,33+/m1/s1
InChIKeyUCWIOTVJQLXHHD-RTUVFJJCSA-N
MW606.99 g/mol
LogP8.52
Rot. Bonds7

About (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one

(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one (PubChem CID 156695812) has the molecular formula C33H58O6Si2 and a molecular weight of 606.99 g/mol. Its IUPAC name is (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one.

Molecular Properties

Compound Name(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one
PubChem CID156695812
Molecular FormulaC33H58O6Si2
Molecular Weight606.99 g/mol
Exact Mass606.38
IUPAC Name(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]([C@@]2(C)CC(=CO)C(=O)C[C@@H]2CO[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)C(=CO)C[C@@H]12
InChIInChI=1S/C33H58O6Si2/c1-30(2,3)40(9,10)38-20-24-16-28(36)23(19-35)17-33(24,8)26-13-14-32(7)27(15-22(18-34)29(32)37)25(26)21-39-41(11,12)31(4,5)6/h18-19,24-27,34-35H,13-17,20-21H2,1-12H3/t24-,25-,26+,27+,32+,33+/m1/s1
InChIKeyUCWIOTVJQLXHHD-RTUVFJJCSA-N
XLogP8.52
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.99
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one?
The IUPAC name of (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one (CID 156695812) is (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one.
What is the SMILES notation for (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one?
The canonical SMILES for (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]([C@@]2(C)CC(=CO)C(=O)C[C@@H]2CO[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)C(=CO)C[C@@H]12.
What is the InChIKey of (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one?
The InChIKey is UCWIOTVJQLXHHD-RTUVFJJCSA-N. The full InChI is InChI=1S/C33H58O6Si2/c1-30(2,3)40(9,10)38-20-24-16-28(36)23(19-35)17-33(24,8)26-13-14-32(7)27(15-22(18-34)29(32)37)25(26)21-39-41(11,12)31(4,5)6/h18-19,24-27,34-35H,13-17,20-21H2,1-12H3/t24-,25-,26+,27+,32+,33+/m1/s1.
What are the key properties of (3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one?
(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one has a molecular weight of 606.99 g/mol, XLogP of 8.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethylidene)-1-methyl-4-oxocyclohexyl]-2-(hydroxymethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one is sourced from PubChem (CID 156695812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).