3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde

C34H48O6Si — CID 134944912

IUPAC3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde
SMILESCOCOCC1CC2CC=C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2(C=O)C(OCOC)C1
InChIInChI=1S/C34H48O6Si/c1-33(2,3)41(30-14-8-6-9-15-30,31-16-10-7-11-17-31)40-20-12-13-28-18-19-29-21-27(23-38-25-36-4)22-32(39-26-37-5)34(28,29)24-35/h6-11,14-18,24,27,29,32H,12-13,19-23,25-26H2,1-5H3
InChIKeyOUKWAINPOFACBA-UHFFFAOYSA-N
MW580.84 g/mol
LogP5.49
Rot. Bonds15

About 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde

3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde (PubChem CID 134944912) has the molecular formula C34H48O6Si and a molecular weight of 580.84 g/mol. Its IUPAC name is 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde.

Molecular Properties

Compound Name3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde
PubChem CID134944912
Molecular FormulaC34H48O6Si
Molecular Weight580.84 g/mol
Exact Mass580.32
IUPAC Name3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde
SMILESCOCOCC1CC2CC=C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2(C=O)C(OCOC)C1
InChIInChI=1S/C34H48O6Si/c1-33(2,3)41(30-14-8-6-9-15-30,31-16-10-7-11-17-31)40-20-12-13-28-18-19-29-21-27(23-38-25-36-4)22-32(39-26-37-5)34(28,29)24-35/h6-11,14-18,24,27,29,32H,12-13,19-23,25-26H2,1-5H3
InChIKeyOUKWAINPOFACBA-UHFFFAOYSA-N
XLogP5.49
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.84
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde?
The IUPAC name of 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde (CID 134944912) is 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde.
What is the SMILES notation for 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde?
The canonical SMILES for 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde is COCOCC1CC2CC=C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2(C=O)C(OCOC)C1.
What is the InChIKey of 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde?
The InChIKey is OUKWAINPOFACBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O6Si/c1-33(2,3)41(30-14-8-6-9-15-30,31-16-10-7-11-17-31)40-20-12-13-28-18-19-29-21-27(23-38-25-36-4)22-32(39-26-37-5)34(28,29)24-35/h6-11,14-18,24,27,29,32H,12-13,19-23,25-26H2,1-5H3.
What are the key properties of 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde?
3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde has a molecular weight of 580.84 g/mol, XLogP of 5.49, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde is sourced from PubChem (CID 134944912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).