benzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate

C34H34O7 — CID 87960890

IUPACbenzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate
SMILESO=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C34H34O7/c35-21-30(38-22-26-13-5-1-6-14-26)32(39-23-27-15-7-2-8-16-27)33(40-24-28-17-9-3-10-18-28)31(36)34(37)41-25-29-19-11-4-12-20-29/h1-21,30-33,36H,22-25H2/t30-,31-,32+,33+/m0/s1
InChIKeyPHIFEAMPNRVWOH-UYEZAFAQSA-N
MW554.64 g/mol
LogP5.05
Rot. Bonds16

About benzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate

benzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate (PubChem CID 87960890) has the molecular formula C34H34O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is benzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate.

Molecular Properties

Compound Namebenzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate
PubChem CID87960890
Molecular FormulaC34H34O7
Molecular Weight554.64 g/mol
Exact Mass554.23
IUPAC Namebenzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate
SMILESO=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C34H34O7/c35-21-30(38-22-26-13-5-1-6-14-26)32(39-23-27-15-7-2-8-16-27)33(40-24-28-17-9-3-10-18-28)31(36)34(37)41-25-29-19-11-4-12-20-29/h1-21,30-33,36H,22-25H2/t30-,31-,32+,33+/m0/s1
InChIKeyPHIFEAMPNRVWOH-UYEZAFAQSA-N
XLogP5.05
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate?
The IUPAC name of benzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate (CID 87960890) is benzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate.
What is the SMILES notation for benzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate?
The canonical SMILES for benzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate is O=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate?
The InChIKey is PHIFEAMPNRVWOH-UYEZAFAQSA-N. The full InChI is InChI=1S/C34H34O7/c35-21-30(38-22-26-13-5-1-6-14-26)32(39-23-27-15-7-2-8-16-27)33(40-24-28-17-9-3-10-18-28)31(36)34(37)41-25-29-19-11-4-12-20-29/h1-21,30-33,36H,22-25H2/t30-,31-,32+,33+/m0/s1.
What are the key properties of benzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate?
benzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate has a molecular weight of 554.64 g/mol, XLogP of 5.05, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate is sourced from PubChem (CID 87960890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).