[(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

C60H54O14 — CID 54476500

IUPAC[(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
SMILESCC(C)=CCCC(C)=CCOc1c(OCc2ccccc2)c2ccc(O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C60H54O14/c1-39(2)20-19-21-40(3)34-35-66-53-50(67-37-41-22-9-4-10-23-41)47-33-32-46(36-48(47)70-59(53)65)69-60-54(74-58(64)45-30-17-8-18-31-45)52(73-57(63)44-28-15-7-16-29-44)51(72-56(62)43-26-13-6-14-27-43)49(71-60)38-68-55(61)42-24-11-5-12-25-42/h4-18,20,22-34,36,49,51-52,54,60H,19,21,35,37-38H2,1-3H3/t49-,51-,52+,54-,60-/m1/s1
InChIKeyXLYOQPBBAVCKAA-UUJMOISOSA-N
MW999.08 g/mol
LogP11.08
Rot. Bonds20

About [(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

[(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 (PubChem CID 54476500) has the molecular formula C60H54O14 and a molecular weight of 999.08 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54476500
Molecular FormulaC60H54O14
Molecular Weight999.08 g/mol
Exact Mass998.35
IUPAC Name[(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
SMILESCC(C)=CCCC(C)=CCOc1c(OCc2ccccc2)c2ccc(O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C60H54O14/c1-39(2)20-19-21-40(3)34-35-66-53-50(67-37-41-22-9-4-10-23-41)47-33-32-46(36-48(47)70-59(53)65)69-60-54(74-58(64)45-30-17-8-18-31-45)52(73-57(63)44-28-15-7-16-29-44)51(72-56(62)43-26-13-6-14-27-43)49(71-60)38-68-55(61)42-24-11-5-12-25-42/h4-18,20,22-34,36,49,51-52,54,60H,19,21,35,37-38H2,1-3H3/t49-,51-,52+,54-,60-/m1/s1
InChIKeyXLYOQPBBAVCKAA-UUJMOISOSA-N
XLogP11.08
TPSA172.33 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.08
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 54304719
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-2-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 54678913
[(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
[(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
[(2R,3S,4S,5R,6S)-6-(3-acetyloxy-2-oxo-4-propan-2-yloxychromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 54389363
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 54728448
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate
CID 54353921
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-hydroxy-2-oxo-3-propanoyloxychromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 54737324
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 54728892
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 57127258
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)=CCCC(C)=CCOc1c(OCc2ccccc2)c2ccc(O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)cc2oc1=O.
What is the InChIKey of [(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?
The InChIKey is XLYOQPBBAVCKAA-UUJMOISOSA-N. The full InChI is InChI=1S/C60H54O14/c1-39(2)20-19-21-40(3)34-35-66-53-50(67-37-41-22-9-4-10-23-41)47-33-32-46(36-48(47)70-59(53)65)69-60-54(74-58(64)45-30-17-8-18-31-45)52(73-57(63)44-28-15-7-16-29-44)51(72-56(62)43-26-13-6-14-27-43)49(71-60)38-68-55(61)42-24-11-5-12-25-42/h4-18,20,22-34,36,49,51-52,54,60H,19,21,35,37-38H2,1-3H3/t49-,51-,52+,54-,60-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 999.08 g/mol, XLogP of 11.08, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 54476500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).