[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

C64H56O11 — CID 71725630

IUPAC[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
SMILESCOc1cc2oc(-c3ccc(OCc4ccccc4)cc3)cc(=O)c2c(OC(=O)c2ccccc2)c1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C64H56O11/c1-67-54-37-55-57(52(65)36-53(73-55)49-32-34-51(35-33-49)69-39-45-22-10-3-11-23-45)60(75-64(66)50-30-18-7-19-31-50)58(54)61-63(72-42-48-28-16-6-17-29-48)62(71-41-47-26-14-5-15-27-47)59(70-40-46-24-12-4-13-25-46)56(74-61)43-68-38-44-20-8-2-9-21-44/h2-37,56,59,61-63H,38-43H2,1H3/t56-,59-,61+,62+,63+/m1/s1
InChIKeyGMQAAGNXTKMTLC-LXVQLMPCSA-N
MW1001.14 g/mol
LogP12.68
Rot. Bonds21

About [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

[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 (PubChem CID 71725630) has the molecular formula C64H56O11 and a molecular weight of 1001.14 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID71725630
Molecular FormulaC64H56O11
Molecular Weight1001.14 g/mol
Exact Mass1000.38
IUPAC Name[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
SMILESCOc1cc2oc(-c3ccc(OCc4ccccc4)cc3)cc(=O)c2c(OC(=O)c2ccccc2)c1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C64H56O11/c1-67-54-37-55-57(52(65)36-53(73-55)49-32-34-51(35-33-49)69-39-45-22-10-3-11-23-45)60(75-64(66)50-30-18-7-19-31-50)58(54)61-63(72-42-48-28-16-6-17-29-48)62(71-41-47-26-14-5-15-27-47)59(70-40-46-24-12-4-13-25-46)56(74-61)43-68-38-44-20-8-2-9-21-44/h2-37,56,59,61-63H,38-43H2,1H3/t56-,59-,61+,62+,63+/m1/s1
InChIKeyGMQAAGNXTKMTLC-LXVQLMPCSA-N
XLogP12.68
TPSA121.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.14
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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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-4-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
CID 54449752
4-methoxy-7-phenyl-9-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]furo[3,2-g]chromen-5-one
CID 10581269
1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one
CID 46915997
5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 11180247
N-cyclopropyl-4-[5,7-dimethoxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-8-yl]benzamide
CID 166063280
6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 635518
(2S,3S,4R,5R)-2-[2,4-bis(phenylmethoxy)phenyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 10604679
7,8-dimethoxy-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 178187643
4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 134832818
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc2oc(-c3ccc(OCc4ccccc4)cc3)cc(=O)c2c(OC(=O)c2ccccc2)c1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [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?
The InChIKey is GMQAAGNXTKMTLC-LXVQLMPCSA-N. The full InChI is InChI=1S/C64H56O11/c1-67-54-37-55-57(52(65)36-53(73-55)49-32-34-51(35-33-49)69-39-45-22-10-3-11-23-45)60(75-64(66)50-30-18-7-19-31-50)58(54)61-63(72-42-48-28-16-6-17-29-48)62(71-41-47-26-14-5-15-27-47)59(70-40-46-24-12-4-13-25-46)56(74-61)43-68-38-44-20-8-2-9-21-44/h2-37,56,59,61-63H,38-43H2,1H3/t56-,59-,61+,62+,63+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 1001.14 g/mol, XLogP of 12.68, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 71725630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).