2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde

C35H50O6Si — CID 135019605

IUPAC2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde
SMILESCOCOCC1CC(OCOC)C2(CC=O)C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=CC[C@@H]2C1
InChIInChI=1S/C35H50O6Si/c1-34(2,3)42(31-14-8-6-9-15-31,32-16-10-7-11-17-32)41-22-12-13-29-18-19-30-23-28(25-39-26-37-4)24-33(40-27-38-5)35(29,30)20-21-36/h6-11,14-18,21,28,30,33H,12-13,19-20,22-27H2,1-5H3/t28?,30-,33?,35?/m1/s1
InChIKeyDUYFLGNBFFKFKL-WIFWCWKWSA-N
MW594.87 g/mol
LogP5.88
Rot. Bonds16

About 2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde

2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde (PubChem CID 135019605) has the molecular formula C35H50O6Si and a molecular weight of 594.87 g/mol. Its IUPAC name is 2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde
PubChem CID135019605
Molecular FormulaC35H50O6Si
Molecular Weight594.87 g/mol
Exact Mass594.34
IUPAC Name2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde
SMILESCOCOCC1CC(OCOC)C2(CC=O)C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=CC[C@@H]2C1
InChIInChI=1S/C35H50O6Si/c1-34(2,3)42(31-14-8-6-9-15-31,32-16-10-7-11-17-32)41-22-12-13-29-18-19-30-23-28(25-39-26-37-4)24-33(40-27-38-5)35(29,30)20-21-36/h6-11,14-18,21,28,30,33H,12-13,19-20,22-27H2,1-5H3/t28?,30-,33?,35?/m1/s1
InChIKeyDUYFLGNBFFKFKL-WIFWCWKWSA-N
XLogP5.88
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.87
LogP ≤ 55.88
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 2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde?
The IUPAC name of 2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde (CID 135019605) is 2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde.
What is the SMILES notation for 2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde?
The canonical SMILES for 2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde is COCOCC1CC(OCOC)C2(CC=O)C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=CC[C@@H]2C1.
What is the InChIKey of 2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde?
The InChIKey is DUYFLGNBFFKFKL-WIFWCWKWSA-N. The full InChI is InChI=1S/C35H50O6Si/c1-34(2,3)42(31-14-8-6-9-15-31,32-16-10-7-11-17-32)41-22-12-13-29-18-19-30-23-28(25-39-26-37-4)24-33(40-27-38-5)35(29,30)20-21-36/h6-11,14-18,21,28,30,33H,12-13,19-20,22-27H2,1-5H3/t28?,30-,33?,35?/m1/s1.
What are the key properties of 2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde?
2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde has a molecular weight of 594.87 g/mol, XLogP of 5.88, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7aR)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde is sourced from PubChem (CID 135019605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).