[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate

C35H30O10 — CID 14704229

IUPAC[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
SMILESCO[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C35H30O10/c1-41-27-26(36)28(42-32(37)22-14-6-2-7-15-22)30(44-34(39)24-18-10-4-11-19-24)31(45-35(40)25-20-12-5-13-21-25)29(27)43-33(38)23-16-8-3-9-17-23/h2-21,26-31,36H,1H3/t26-,27+,28?,29-,30+,31+/m0/s1
InChIKeyOVBISUZLBLLBRB-ABPRUMIKSA-N
MW610.62 g/mol
LogP4.28
Rot. Bonds9

About [(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate

[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate (PubChem CID 14704229) has the molecular formula C35H30O10 and a molecular weight of 610.62 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
PubChem CID14704229
Molecular FormulaC35H30O10
Molecular Weight610.62 g/mol
Exact Mass610.18
IUPAC Name[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
SMILESCO[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C35H30O10/c1-41-27-26(36)28(42-32(37)22-14-6-2-7-15-22)30(44-34(39)24-18-10-4-11-19-24)31(45-35(40)25-20-12-5-13-21-25)29(27)43-33(38)23-16-8-3-9-17-23/h2-21,26-31,36H,1H3/t26-,27+,28?,29-,30+,31+/m0/s1
InChIKeyOVBISUZLBLLBRB-ABPRUMIKSA-N
XLogP4.28
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate
CID 101098066
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
(5-hydroxy-4-methoxy-2,6-dimethyloxan-3-yl) benzoate
CID 59065466
(5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl) benzoate
CID 58784411
[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
CID 90733284
[(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate
CID 91300658
[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate
CID 100984152
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 139195325
[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926193

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate?
The IUPAC name of [(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate (CID 14704229) is [(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate.
What is the SMILES notation for [(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate?
The canonical SMILES for [(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate is CO[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1O.
What is the InChIKey of [(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate?
The InChIKey is OVBISUZLBLLBRB-ABPRUMIKSA-N. The full InChI is InChI=1S/C35H30O10/c1-41-27-26(36)28(42-32(37)22-14-6-2-7-15-22)30(44-34(39)24-18-10-4-11-19-24)31(45-35(40)25-20-12-5-13-21-25)29(27)43-33(38)23-16-8-3-9-17-23/h2-21,26-31,36H,1H3/t26-,27+,28?,29-,30+,31+/m0/s1.
What are the key properties of [(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate?
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate has a molecular weight of 610.62 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate is sourced from PubChem (CID 14704229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).