(3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal

C31H40O3Si — CID 15700106

IUPAC(3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal
SMILESC[C@H](CC[C@@H](CC=O)OCc1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H40O3Si/c1-26(20-21-28(22-23-32)33-25-27-14-8-5-9-15-27)24-34-35(31(2,3)4,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-19,23,26,28H,20-22,24-25H2,1-4H3/t26-,28+/m1/s1
InChIKeyOLLFKAYHNUFTBP-IAPPQJPRSA-N
MW488.74 g/mol
LogP6.15
Rot. Bonds13

About (3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal

(3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal (PubChem CID 15700106) has the molecular formula C31H40O3Si and a molecular weight of 488.74 g/mol. Its IUPAC name is (3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal.

Molecular Properties

Compound Name(3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal
PubChem CID15700106
Molecular FormulaC31H40O3Si
Molecular Weight488.74 g/mol
Exact Mass488.27
IUPAC Name(3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal
SMILESC[C@H](CC[C@@H](CC=O)OCc1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H40O3Si/c1-26(20-21-28(22-23-32)33-25-27-14-8-5-9-15-27)24-34-35(31(2,3)4,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-19,23,26,28H,20-22,24-25H2,1-4H3/t26-,28+/m1/s1
InChIKeyOLLFKAYHNUFTBP-IAPPQJPRSA-N
XLogP6.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 56.15
H-Bond Donors ≤ 50
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 (3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal?
The IUPAC name of (3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal (CID 15700106) is (3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal.
What is the SMILES notation for (3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal?
The canonical SMILES for (3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal is C[C@H](CC[C@@H](CC=O)OCc1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal?
The InChIKey is OLLFKAYHNUFTBP-IAPPQJPRSA-N. The full InChI is InChI=1S/C31H40O3Si/c1-26(20-21-28(22-23-32)33-25-27-14-8-5-9-15-27)24-34-35(31(2,3)4,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-19,23,26,28H,20-22,24-25H2,1-4H3/t26-,28+/m1/s1.
What are the key properties of (3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal?
(3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal has a molecular weight of 488.74 g/mol, XLogP of 6.15, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-phenylmethoxyheptanal is sourced from PubChem (CID 15700106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).