phenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate

C42H42O7 — CID 164669347

IUPACphenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESO=C(C[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C42H42O7/c43-39(48-36-24-14-5-15-25-36)26-37-40(45-28-33-18-8-2-9-19-33)42(47-30-35-22-12-4-13-23-35)41(46-29-34-20-10-3-11-21-34)38(49-37)31-44-27-32-16-6-1-7-17-32/h1-25,37-38,40-42H,26-31H2/t37-,38?,40?,41+,42+/m0/s1
InChIKeySZFAOUCMVBPILT-YXYNMCJWSA-N
MW658.79 g/mol
LogP7.72
Rot. Bonds16

About phenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate

phenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (PubChem CID 164669347) has the molecular formula C42H42O7 and a molecular weight of 658.79 g/mol. Its IUPAC name is phenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Namephenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
PubChem CID164669347
Molecular FormulaC42H42O7
Molecular Weight658.79 g/mol
Exact Mass658.29
IUPAC Namephenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESO=C(C[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C42H42O7/c43-39(48-36-24-14-5-15-25-36)26-37-40(45-28-33-18-8-2-9-19-33)42(47-30-35-22-12-4-13-23-35)41(46-29-34-20-10-3-11-21-34)38(49-37)31-44-27-32-16-6-1-7-17-32/h1-25,37-38,40-42H,26-31H2/t37-,38?,40?,41+,42+/m0/s1
InChIKeySZFAOUCMVBPILT-YXYNMCJWSA-N
XLogP7.72
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The IUPAC name of phenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (CID 164669347) is phenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for phenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The canonical SMILES for phenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is O=C(C[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The InChIKey is SZFAOUCMVBPILT-YXYNMCJWSA-N. The full InChI is InChI=1S/C42H42O7/c43-39(48-36-24-14-5-15-25-36)26-37-40(45-28-33-18-8-2-9-19-33)42(47-30-35-22-12-4-13-23-35)41(46-29-34-20-10-3-11-21-34)38(49-37)31-44-27-32-16-6-1-7-17-32/h1-25,37-38,40-42H,26-31H2/t37-,38?,40?,41+,42+/m0/s1.
What are the key properties of phenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
phenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate has a molecular weight of 658.79 g/mol, XLogP of 7.72, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 164669347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).