[2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate

C52H48O11 — CID 54187268

IUPAC[2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(O[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c(OCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C52H48O11/c1-36(53)60-42-27-28-43-44(29-42)61-51(54)49(58-33-40-23-13-5-14-24-40)46(43)63-52-50(59-34-41-25-15-6-16-26-41)48(57-32-39-21-11-4-12-22-39)47(56-31-38-19-9-3-10-20-38)45(62-52)35-55-30-37-17-7-2-8-18-37/h2-29,45,47-48,50,52H,30-35H2,1H3/t45-,47+,48+,50-,52+/m1/s1
InChIKeyPFYFTSMKYPXAHQ-ONRWWLHCSA-N
MW848.95 g/mol
LogP9.37
Rot. Bonds19

About [2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate

[2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate (PubChem CID 54187268) has the molecular formula C52H48O11 and a molecular weight of 848.95 g/mol. Its IUPAC name is [2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate.

Molecular Properties

Compound Name[2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate
PubChem CID54187268
Molecular FormulaC52H48O11
Molecular Weight848.95 g/mol
Exact Mass848.32
IUPAC Name[2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(O[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c(OCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C52H48O11/c1-36(53)60-42-27-28-43-44(29-42)61-51(54)49(58-33-40-23-13-5-14-24-40)46(43)63-52-50(59-34-41-25-15-6-16-26-41)48(57-32-39-21-11-4-12-22-39)47(56-31-38-19-9-3-10-20-38)45(62-52)35-55-30-37-17-7-2-8-18-37/h2-29,45,47-48,50,52H,30-35H2,1H3/t45-,47+,48+,50-,52+/m1/s1
InChIKeyPFYFTSMKYPXAHQ-ONRWWLHCSA-N
XLogP9.37
TPSA121.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.95
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate with MolForge

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Related Compounds

[2-oxo-4-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
CID 54449752
[7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
CID 54360011
[3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 46839327
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-2-oxo-4-phenylmethoxychromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 56983014
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 134277169
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate
CID 54233881
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone
CID 10556883

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate?
The IUPAC name of [2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate (CID 54187268) is [2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate.
What is the SMILES notation for [2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate?
The canonical SMILES for [2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate is CC(=O)Oc1ccc2c(O[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c(OCc3ccccc3)c(=O)oc2c1.
What is the InChIKey of [2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate?
The InChIKey is PFYFTSMKYPXAHQ-ONRWWLHCSA-N. The full InChI is InChI=1S/C52H48O11/c1-36(53)60-42-27-28-43-44(29-42)61-51(54)49(58-33-40-23-13-5-14-24-40)46(43)63-52-50(59-34-41-25-15-6-16-26-41)48(57-32-39-21-11-4-12-22-39)47(56-31-38-19-9-3-10-20-38)45(62-52)35-55-30-37-17-7-2-8-18-37/h2-29,45,47-48,50,52H,30-35H2,1H3/t45-,47+,48+,50-,52+/m1/s1.
What are the key properties of [2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate?
[2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate has a molecular weight of 848.95 g/mol, XLogP of 9.37, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-7-yl] acetate is sourced from PubChem (CID 54187268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).