(1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde

C24H38O3Si — CID 11729118

IUPAC(1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCc1ccc([C@H]2CC[C@]3(C)[C@@H](C=O)CC[C@]3(O)C2)cc1
InChIInChI=1S/C24H38O3Si/c1-22(2,3)28(5,6)27-17-18-7-9-19(10-8-18)20-11-13-23(4)21(16-25)12-14-24(23,26)15-20/h7-10,16,20-21,26H,11-15,17H2,1-6H3/t20-,21+,23+,24-/m0/s1
InChIKeyUFDRGGIRTJADJG-SCDRESIJSA-N
MW402.65 g/mol
LogP5.82
Rot. Bonds5

About (1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde

(1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde (PubChem CID 11729118) has the molecular formula C24H38O3Si and a molecular weight of 402.65 g/mol. Its IUPAC name is (1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde
PubChem CID11729118
Molecular FormulaC24H38O3Si
Molecular Weight402.65 g/mol
Exact Mass402.26
IUPAC Name(1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCc1ccc([C@H]2CC[C@]3(C)[C@@H](C=O)CC[C@]3(O)C2)cc1
InChIInChI=1S/C24H38O3Si/c1-22(2,3)28(5,6)27-17-18-7-9-19(10-8-18)20-11-13-23(4)21(16-25)12-14-24(23,26)15-20/h7-10,16,20-21,26H,11-15,17H2,1-6H3/t20-,21+,23+,24-/m0/s1
InChIKeyUFDRGGIRTJADJG-SCDRESIJSA-N
XLogP5.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.65
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde?
The IUPAC name of (1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde (CID 11729118) is (1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde.
What is the SMILES notation for (1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde?
The canonical SMILES for (1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde is CC(C)(C)[Si](C)(C)OCc1ccc([C@H]2CC[C@]3(C)[C@@H](C=O)CC[C@]3(O)C2)cc1.
What is the InChIKey of (1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde?
The InChIKey is UFDRGGIRTJADJG-SCDRESIJSA-N. The full InChI is InChI=1S/C24H38O3Si/c1-22(2,3)28(5,6)27-17-18-7-9-19(10-8-18)20-11-13-23(4)21(16-25)12-14-24(23,26)15-20/h7-10,16,20-21,26H,11-15,17H2,1-6H3/t20-,21+,23+,24-/m0/s1.
What are the key properties of (1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde?
(1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde has a molecular weight of 402.65 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde is sourced from PubChem (CID 11729118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).