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

C34H62O6Si2 — CID 174118609

IUPAC(2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-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)C/C(=C\O)C(O)C[C@@H]2CO[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)/C(=C\CO)C[C@@H]12
InChIInChI=1S/C34H62O6Si2/c1-31(2,3)41(9,10)39-21-25-18-29(37)24(20-36)19-34(25,8)27-13-15-33(7)28(17-23(14-16-35)30(33)38)26(27)22-40-42(11,12)32(4,5)6/h14,20,25-29,35-37H,13,15-19,21-22H2,1-12H3/b23-14-,24-20+/t25-,26-,27+,28+,29?,33+,34+/m1/s1
InChIKeyMPEDWLVWRPVAKG-FPVJZLOKSA-N
MW623.04 g/mol
LogP7.79
Rot. Bonds8

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

(2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one (PubChem CID 174118609) has the molecular formula C34H62O6Si2 and a molecular weight of 623.04 g/mol. Its IUPAC name is (2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one.

Molecular Properties

Compound Name(2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one
PubChem CID174118609
Molecular FormulaC34H62O6Si2
Molecular Weight623.04 g/mol
Exact Mass622.41
IUPAC Name(2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-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)C/C(=C\O)C(O)C[C@@H]2CO[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)/C(=C\CO)C[C@@H]12
InChIInChI=1S/C34H62O6Si2/c1-31(2,3)41(9,10)39-21-25-18-29(37)24(20-36)19-34(25,8)27-13-15-33(7)28(17-23(14-16-35)30(33)38)26(27)22-40-42(11,12)32(4,5)6/h14,20,25-29,35-37H,13,15-19,21-22H2,1-12H3/b23-14-,24-20+/t25-,26-,27+,28+,29?,33+,34+/m1/s1
InChIKeyMPEDWLVWRPVAKG-FPVJZLOKSA-N
XLogP7.79
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.04
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-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 (2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one?
The IUPAC name of (2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one (CID 174118609) is (2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one.
What is the SMILES notation for (2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one?
The canonical SMILES for (2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-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)C/C(=C\O)C(O)C[C@@H]2CO[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)/C(=C\CO)C[C@@H]12.
What is the InChIKey of (2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one?
The InChIKey is MPEDWLVWRPVAKG-FPVJZLOKSA-N. The full InChI is InChI=1S/C34H62O6Si2/c1-31(2,3)41(9,10)39-21-25-18-29(37)24(20-36)19-34(25,8)27-13-15-33(7)28(17-23(14-16-35)30(33)38)26(27)22-40-42(11,12)32(4,5)6/h14,20,25-29,35-37H,13,15-19,21-22H2,1-12H3/b23-14-,24-20+/t25-,26-,27+,28+,29?,33+,34+/m1/s1.
What are the key properties of (2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one?
(2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one has a molecular weight of 623.04 g/mol, XLogP of 7.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one is sourced from PubChem (CID 174118609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).