1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate

C69H62O14 — CID 118372780

IUPAC1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate
SMILESO=C(CCCCC(=O)Oc1c(-c2ccc(OC3OC(C(=O)OCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)c(OCc3ccccc3)c2)oc2ccccc2c1=O)OCc1ccccc1
InChIInChI=1S/C69H62O14/c70-59(75-43-49-25-9-2-10-26-49)37-21-22-38-60(71)82-63-61(72)55-35-19-20-36-56(55)80-62(63)54-39-40-57(58(41-54)74-42-48-23-7-1-8-24-48)81-69-67(78-46-52-31-15-5-16-32-52)65(77-45-51-29-13-4-14-30-51)64(76-44-50-27-11-3-12-28-50)66(83-69)68(73)79-47-53-33-17-6-18-34-53/h1-20,23-36,39-41,64-67,69H,21-22,37-38,42-47H2
InChIKeyJQFKBPCLYVNEDK-UHFFFAOYSA-N
MW1115.24 g/mol
LogP12.85
Rot. Bonds26

About 1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate

1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate (PubChem CID 118372780) has the molecular formula C69H62O14 and a molecular weight of 1115.24 g/mol. Its IUPAC name is 1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate.

Molecular Properties

Compound Name1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate
PubChem CID118372780
Molecular FormulaC69H62O14
Molecular Weight1115.24 g/mol
Exact Mass1114.41
IUPAC Name1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate
SMILESO=C(CCCCC(=O)Oc1c(-c2ccc(OC3OC(C(=O)OCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)c(OCc3ccccc3)c2)oc2ccccc2c1=O)OCc1ccccc1
InChIInChI=1S/C69H62O14/c70-59(75-43-49-25-9-2-10-26-49)37-21-22-38-60(71)82-63-61(72)55-35-19-20-36-56(55)80-62(63)54-39-40-57(58(41-54)74-42-48-23-7-1-8-24-48)81-69-67(78-46-52-31-15-5-16-32-52)65(77-45-51-29-13-4-14-30-51)64(76-44-50-27-11-3-12-28-50)66(83-69)68(73)79-47-53-33-17-6-18-34-53/h1-20,23-36,39-41,64-67,69H,21-22,37-38,42-47H2
InChIKeyJQFKBPCLYVNEDK-UHFFFAOYSA-N
XLogP12.85
TPSA164.49 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.24
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate with MolForge

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Related Compounds

1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane
CID 144602628
benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 171395752
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate
CID 11571404
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11181398
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
CID 11607081
benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 124523716
8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide
CID 70125862
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3-(2-methylpropoxy)-7-phenylmethoxychromen-4-one
CID 145041831
[5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate
CID 25182457
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one
CID 145041816
3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate
CID 67391933
(2S,3S,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
CID 56606677

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate?
The IUPAC name of 1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate (CID 118372780) is 1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate.
What is the SMILES notation for 1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate?
The canonical SMILES for 1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate is O=C(CCCCC(=O)Oc1c(-c2ccc(OC3OC(C(=O)OCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)c(OCc3ccccc3)c2)oc2ccccc2c1=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate?
The InChIKey is JQFKBPCLYVNEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H62O14/c70-59(75-43-49-25-9-2-10-26-49)37-21-22-38-60(71)82-63-61(72)55-35-19-20-36-56(55)80-62(63)54-39-40-57(58(41-54)74-42-48-23-7-1-8-24-48)81-69-67(78-46-52-31-15-5-16-32-52)65(77-45-51-29-13-4-14-30-51)64(76-44-50-27-11-3-12-28-50)66(83-69)68(73)79-47-53-33-17-6-18-34-53/h1-20,23-36,39-41,64-67,69H,21-22,37-38,42-47H2.
What are the key properties of 1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate?
1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate has a molecular weight of 1115.24 g/mol, XLogP of 12.85, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 6-O-[4-oxo-2-[3-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-phenylmethoxycarbonyloxan-2-yl]oxyphenyl]chromen-3-yl] hexanedioate is sourced from PubChem (CID 118372780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).