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

C39H60O5Si2 — CID 135019610

IUPAC2-[(7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde
SMILESCOCOC1CC(CO[Si](C)(C)C(C)(C)C)C[C@H]2CC=C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C12CC=O
InChIInChI=1S/C39H60O5Si2/c1-37(2,3)45(8,9)44-29-31-27-33-23-22-32(39(33,24-25-40)36(28-31)42-30-41-7)17-16-26-43-46(38(4,5)6,34-18-12-10-13-19-34)35-20-14-11-15-21-35/h10-15,18-22,25,31,33,36H,16-17,23-24,26-30H2,1-9H3/t31?,33-,36?,39?/m1/s1
InChIKeySSUZHWZGIHZQCX-FOWBTAAFSA-N
MW665.08 g/mol
LogP8.29
Rot. Bonds15

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

2-[(7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde (PubChem CID 135019610) has the molecular formula C39H60O5Si2 and a molecular weight of 665.08 g/mol. Its IUPAC name is 2-[(7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde
PubChem CID135019610
Molecular FormulaC39H60O5Si2
Molecular Weight665.08 g/mol
Exact Mass664.40
IUPAC Name2-[(7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde
SMILESCOCOC1CC(CO[Si](C)(C)C(C)(C)C)C[C@H]2CC=C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C12CC=O
InChIInChI=1S/C39H60O5Si2/c1-37(2,3)45(8,9)44-29-31-27-33-23-22-32(39(33,24-25-40)36(28-31)42-30-41-7)17-16-26-43-46(38(4,5)6,34-18-12-10-13-19-34)35-20-14-11-15-21-35/h10-15,18-22,25,31,33,36H,16-17,23-24,26-30H2,1-9H3/t31?,33-,36?,39?/m1/s1
InChIKeySSUZHWZGIHZQCX-FOWBTAAFSA-N
XLogP8.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.08
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde?
The IUPAC name of 2-[(7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde (CID 135019610) is 2-[(7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde.
What is the SMILES notation for 2-[(7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde?
The canonical SMILES for 2-[(7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde is COCOC1CC(CO[Si](C)(C)C(C)(C)C)C[C@H]2CC=C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C12CC=O.
What is the InChIKey of 2-[(7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde?
The InChIKey is SSUZHWZGIHZQCX-FOWBTAAFSA-N. The full InChI is InChI=1S/C39H60O5Si2/c1-37(2,3)45(8,9)44-29-31-27-33-23-22-32(39(33,24-25-40)36(28-31)42-30-41-7)17-16-26-43-46(38(4,5)6,34-18-12-10-13-19-34)35-20-14-11-15-21-35/h10-15,18-22,25,31,33,36H,16-17,23-24,26-30H2,1-9H3/t31?,33-,36?,39?/m1/s1.
What are the key properties of 2-[(7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde?
2-[(7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde has a molecular weight of 665.08 g/mol, XLogP of 8.29, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]acetaldehyde is sourced from PubChem (CID 135019610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).