[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate

C27H24O9 — CID 10863923

IUPAC[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
SMILESO=C(O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](O)C(O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O9/c28-19-20(29)23(35-26(32)17-12-6-2-7-13-17)24(36-27(33)18-14-8-3-9-15-18)21(30)22(19)34-25(31)16-10-4-1-5-11-16/h1-15,19-24,28-30H/t19-,20?,21-,22+,23-,24+/m0/s1
InChIKeyVCMNAXSEEQVJPM-HJQBPIIMSA-N
MW492.48 g/mol
LogP1.76
Rot. Bonds6

About [(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate

[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate (PubChem CID 10863923) has the molecular formula C27H24O9 and a molecular weight of 492.48 g/mol. Its IUPAC name is [(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
PubChem CID10863923
Molecular FormulaC27H24O9
Molecular Weight492.48 g/mol
Exact Mass492.14
IUPAC Name[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
SMILESO=C(O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](O)C(O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O9/c28-19-20(29)23(35-26(32)17-12-6-2-7-13-17)24(36-27(33)18-14-8-3-9-15-18)21(30)22(19)34-25(31)16-10-4-1-5-11-16/h1-15,19-24,28-30H/t19-,20?,21-,22+,23-,24+/m0/s1
InChIKeyVCMNAXSEEQVJPM-HJQBPIIMSA-N
XLogP1.76
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate with MolForge

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Related Compounds

[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate
CID 101098066
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate
CID 100984152
[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 150845451
[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
CID 102284736
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 177482281
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate
CID 56619465

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate?
The IUPAC name of [(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate (CID 10863923) is [(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate.
What is the SMILES notation for [(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate?
The canonical SMILES for [(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate is O=C(O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](O)C(O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate?
The InChIKey is VCMNAXSEEQVJPM-HJQBPIIMSA-N. The full InChI is InChI=1S/C27H24O9/c28-19-20(29)23(35-26(32)17-12-6-2-7-13-17)24(36-27(33)18-14-8-3-9-15-18)21(30)22(19)34-25(31)16-10-4-1-5-11-16/h1-15,19-24,28-30H/t19-,20?,21-,22+,23-,24+/m0/s1.
What are the key properties of [(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate?
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate has a molecular weight of 492.48 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate is sourced from PubChem (CID 10863923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).