[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate

C50H46O13 — CID 10557529

IUPAC[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate
SMILESCOc1cc([C@@H](O)[C@H](CO[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)Oc2ccccc2OC)ccc1OCc1ccccc1
InChIInChI=1S/C50H46O13/c1-55-38-25-15-16-26-40(38)60-42(44(51)37-27-28-39(41(29-37)56-2)57-30-33-17-7-3-8-18-33)31-58-50-46(63-49(54)36-23-13-6-14-24-36)45(62-48(53)35-21-11-5-12-22-35)43(32-59-50)61-47(52)34-19-9-4-10-20-34/h3-29,42-46,50-51H,30-32H2,1-2H3/t42-,43+,44+,45-,46+,50+/m0/s1
InChIKeyYEMWRHLONJRGRV-AODIMUDDSA-N
MW854.91 g/mol
LogP7.81
Rot. Bonds18

About [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate

[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate (PubChem CID 10557529) has the molecular formula C50H46O13 and a molecular weight of 854.91 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate
PubChem CID10557529
Molecular FormulaC50H46O13
Molecular Weight854.91 g/mol
Exact Mass854.29
IUPAC Name[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate
SMILESCOc1cc([C@@H](O)[C@H](CO[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)Oc2ccccc2OC)ccc1OCc1ccccc1
InChIInChI=1S/C50H46O13/c1-55-38-25-15-16-26-40(38)60-42(44(51)37-27-28-39(41(29-37)56-2)57-30-33-17-7-3-8-18-33)31-58-50-46(63-49(54)36-23-13-6-14-24-36)45(62-48(53)35-21-11-5-12-22-35)43(32-59-50)61-47(52)34-19-9-4-10-20-34/h3-29,42-46,50-51H,30-32H2,1-2H3/t42-,43+,44+,45-,46+,50+/m0/s1
InChIKeyYEMWRHLONJRGRV-AODIMUDDSA-N
XLogP7.81
TPSA154.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.91
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10793201
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate
CID 10510184
[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 76808693
[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 102458437
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
(4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one
CID 162399327
3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 170829202
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 11576507
[3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate
CID 163035565
(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol
CID 11802974

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate (CID 10557529) is [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate is COc1cc([C@@H](O)[C@H](CO[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)Oc2ccccc2OC)ccc1OCc1ccccc1.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate?
The InChIKey is YEMWRHLONJRGRV-AODIMUDDSA-N. The full InChI is InChI=1S/C50H46O13/c1-55-38-25-15-16-26-40(38)60-42(44(51)37-27-28-39(41(29-37)56-2)57-30-33-17-7-3-8-18-33)31-58-50-46(63-49(54)36-23-13-6-14-24-36)45(62-48(53)35-21-11-5-12-22-35)43(32-59-50)61-47(52)34-19-9-4-10-20-34/h3-29,42-46,50-51H,30-32H2,1-2H3/t42-,43+,44+,45-,46+,50+/m0/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate?
[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate has a molecular weight of 854.91 g/mol, XLogP of 7.81, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate is sourced from PubChem (CID 10557529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).