[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate

C49H41ClO11 — CID 68986736

IUPAC[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate
SMILESCOc1ccc(Cc2c(Cl)cccc2O[C@@H]2O[C@H]([C@@H](C)OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C49H41ClO11/c1-31(56-45(51)33-16-7-3-8-17-33)41-42(58-46(52)34-18-9-4-10-19-34)43(59-47(53)35-20-11-5-12-21-35)44(60-48(54)36-22-13-6-14-23-36)49(61-41)57-40-25-15-24-39(50)38(40)30-32-26-28-37(55-2)29-27-32/h3-29,31,41-44,49H,30H2,1-2H3/t31-,41-,42-,43+,44-,49-/m1/s1
InChIKeyFCPQLSJJWOSNOW-AYYBXYSGSA-N
MW841.31 g/mol
LogP8.97
Rot. Bonds14

About [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate

[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate (PubChem CID 68986736) has the molecular formula C49H41ClO11 and a molecular weight of 841.31 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate
PubChem CID68986736
Molecular FormulaC49H41ClO11
Molecular Weight841.31 g/mol
Exact Mass840.23
IUPAC Name[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate
SMILESCOc1ccc(Cc2c(Cl)cccc2O[C@@H]2O[C@H]([C@@H](C)OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C49H41ClO11/c1-31(56-45(51)33-16-7-3-8-17-33)41-42(58-46(52)34-18-9-4-10-19-34)43(59-47(53)35-20-11-5-12-21-35)44(60-48(54)36-22-13-6-14-23-36)49(61-41)57-40-25-15-24-39(50)38(40)30-32-26-28-37(55-2)29-27-32/h3-29,31,41-44,49H,30H2,1-2H3/t31-,41-,42-,43+,44-,49-/m1/s1
InChIKeyFCPQLSJJWOSNOW-AYYBXYSGSA-N
XLogP8.97
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.31
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate?
The IUPAC name of [(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) is [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate is COc1ccc(Cc2c(Cl)cccc2O[C@@H]2O[C@H]([C@@H](C)OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate?
The InChIKey is FCPQLSJJWOSNOW-AYYBXYSGSA-N. The full InChI is InChI=1S/C49H41ClO11/c1-31(56-45(51)33-16-7-3-8-17-33)41-42(58-46(52)34-18-9-4-10-19-34)43(59-47(53)35-20-11-5-12-21-35)44(60-48(54)36-22-13-6-14-23-36)49(61-41)57-40-25-15-24-39(50)38(40)30-32-26-28-37(55-2)29-27-32/h3-29,31,41-44,49H,30H2,1-2H3/t31-,41-,42-,43+,44-,49-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate?
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate has a molecular weight of 841.31 g/mol, XLogP of 8.97, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate is sourced from PubChem (CID 68986736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).