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

C57H50O11 — CID 54449752

IUPAC[2-oxo-4-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
SMILESO=C(Oc1c(OCc2ccccc2)c2ccc(O[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)cc2oc1=O)c1ccccc1
InChIInChI=1S/C57H50O11/c58-55(45-29-17-6-18-30-45)68-53-50(61-35-41-21-9-2-10-22-41)47-32-31-46(33-48(47)66-56(53)59)65-57-54(64-38-44-27-15-5-16-28-44)52(63-37-43-25-13-4-14-26-43)51(62-36-42-23-11-3-12-24-42)49(67-57)39-60-34-40-19-7-1-8-20-40/h1-33,49,51-52,54,57H,34-39H2/t49-,51+,52+,54-,57-/m1/s1
InChIKeyWUCIFGCXXNQZSK-QYARVIMJSA-N
MW911.02 g/mol
LogP10.67
Rot. Bonds20

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

[2-oxo-4-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate (PubChem CID 54449752) has the molecular formula C57H50O11 and a molecular weight of 911.02 g/mol. Its IUPAC name is [2-oxo-4-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate.

Molecular Properties

Compound Name[2-oxo-4-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
PubChem CID54449752
Molecular FormulaC57H50O11
Molecular Weight911.02 g/mol
Exact Mass910.34
IUPAC Name[2-oxo-4-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
SMILESO=C(Oc1c(OCc2ccccc2)c2ccc(O[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)cc2oc1=O)c1ccccc1
InChIInChI=1S/C57H50O11/c58-55(45-29-17-6-18-30-45)68-53-50(61-35-41-21-9-2-10-22-41)47-32-31-46(33-48(47)66-56(53)59)65-57-54(64-38-44-27-15-5-16-28-44)52(63-37-43-25-13-4-14-26-43)51(62-36-42-23-11-3-12-24-42)49(67-57)39-60-34-40-19-7-1-8-20-40/h1-33,49,51-52,54,57H,34-39H2/t49-,51+,52+,54-,57-/m1/s1
InChIKeyWUCIFGCXXNQZSK-QYARVIMJSA-N
XLogP10.67
TPSA121.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.02
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
[(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
[(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
[3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 46839327
4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 134277169
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate
CID 54476500
[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71313933
[7-methoxy-4-oxo-2-(4-phenylmethoxyphenyl)-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]chromen-5-yl] benzoate
CID 71725630
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
[(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 22867609

Frequently Asked Questions

What is the IUPAC name of [2-oxo-4-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate?
The IUPAC name of [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) is [2-oxo-4-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate.
What is the SMILES notation for [2-oxo-4-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate?
The canonical SMILES for [2-oxo-4-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate is O=C(Oc1c(OCc2ccccc2)c2ccc(O[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)cc2oc1=O)c1ccccc1.
What is the InChIKey of [2-oxo-4-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate?
The InChIKey is WUCIFGCXXNQZSK-QYARVIMJSA-N. The full InChI is InChI=1S/C57H50O11/c58-55(45-29-17-6-18-30-45)68-53-50(61-35-41-21-9-2-10-22-41)47-32-31-46(33-48(47)66-56(53)59)65-57-54(64-38-44-27-15-5-16-28-44)52(63-37-43-25-13-4-14-26-43)51(62-36-42-23-11-3-12-24-42)49(67-57)39-60-34-40-19-7-1-8-20-40/h1-33,49,51-52,54,57H,34-39H2/t49-,51+,52+,54-,57-/m1/s1.
What are the key properties of [2-oxo-4-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate?
[2-oxo-4-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate has a molecular weight of 911.02 g/mol, XLogP of 10.67, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-4-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate is sourced from PubChem (CID 54449752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).