[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate

C54H48O13 — CID 87646302

IUPAC[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate
SMILESCC(=O)OCc1ccc(Cc2ccc(OC3CC3)cc2)c([C@@]2(O)O[C@H]([C@H](C)OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1
InChIInChI=1S/C54H48O13/c1-34(62-50(56)38-15-7-3-8-16-38)46-47(64-51(57)39-17-9-4-10-18-39)48(65-52(58)40-19-11-5-12-20-40)49(66-53(59)41-21-13-6-14-22-41)54(60,67-46)45-32-37(33-61-35(2)55)23-26-42(45)31-36-24-27-43(28-25-36)63-44-29-30-44/h3-28,32,34,44,46-49,60H,29-31,33H2,1-2H3/t34-,46+,47+,48-,49+,54+/m0/s1
InChIKeyNNXRSWVRLANAIJ-GDWYAEEFSA-N
MW904.97 g/mol
LogP8.35
Rot. Bonds16

About [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate

[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate (PubChem CID 87646302) has the molecular formula C54H48O13 and a molecular weight of 904.97 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate
PubChem CID87646302
Molecular FormulaC54H48O13
Molecular Weight904.97 g/mol
Exact Mass904.31
IUPAC Name[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate
SMILESCC(=O)OCc1ccc(Cc2ccc(OC3CC3)cc2)c([C@@]2(O)O[C@H]([C@H](C)OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1
InChIInChI=1S/C54H48O13/c1-34(62-50(56)38-15-7-3-8-16-38)46-47(64-51(57)39-17-9-4-10-18-39)48(65-52(58)40-19-11-5-12-20-40)49(66-53(59)41-21-13-6-14-22-41)54(60,67-46)45-32-37(33-61-35(2)55)23-26-42(45)31-36-24-27-43(28-25-36)63-44-29-30-44/h3-28,32,34,44,46-49,60H,29-31,33H2,1-2H3/t34-,46+,47+,48-,49+,54+/m0/s1
InChIKeyNNXRSWVRLANAIJ-GDWYAEEFSA-N
XLogP8.35
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.97
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate
CID 87646624
[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate
CID 87646209
[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-3-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate
CID 68991155
[(2S,3R,4S,5R,6R)-2-[5-(2-acetyloxyethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-3,5-dibenzoyloxy-6-[(1R)-1-benzoyloxyethyl]oxan-4-yl] benzoate
CID 68989695
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131388
[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate
CID 68985042
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 140524198
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate
CID 10747502
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate
CID 68986245
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate
CID 68986736
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(oxan-4-yloxy)phenyl]methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131587
[4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate
CID 68987723

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate (CID 87646302) is [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate is CC(=O)OCc1ccc(Cc2ccc(OC3CC3)cc2)c([C@@]2(O)O[C@H]([C@H](C)OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate?
The InChIKey is NNXRSWVRLANAIJ-GDWYAEEFSA-N. The full InChI is InChI=1S/C54H48O13/c1-34(62-50(56)38-15-7-3-8-16-38)46-47(64-51(57)39-17-9-4-10-18-39)48(65-52(58)40-19-11-5-12-20-40)49(66-53(59)41-21-13-6-14-22-41)54(60,67-46)45-32-37(33-61-35(2)55)23-26-42(45)31-36-24-27-43(28-25-36)63-44-29-30-44/h3-28,32,34,44,46-49,60H,29-31,33H2,1-2H3/t34-,46+,47+,48-,49+,54+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate?
[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate has a molecular weight of 904.97 g/mol, XLogP of 8.35, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate is sourced from PubChem (CID 87646302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).