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

C21H22O8 — CID 101098066

IUPAC[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate
SMILESCO[C@@H]1[C@H](O)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H22O8/c1-27-18-15(23)14(22)17(28-20(25)12-8-4-2-5-9-12)16(24)19(18)29-21(26)13-10-6-3-7-11-13/h2-11,14-19,22-24H,1H3/t14-,15-,16+,17-,18-,19-/m1/s1
InChIKeyCIZPJOXAIIAFCZ-RPVYPSMYSA-N
MW402.40 g/mol
LogP0.55
Rot. Bonds5

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

[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate (PubChem CID 101098066) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate
PubChem CID101098066
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate
SMILESCO[C@@H]1[C@H](O)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H22O8/c1-27-18-15(23)14(22)17(28-20(25)12-8-4-2-5-9-12)16(24)19(18)29-21(26)13-10-6-3-7-11-13/h2-11,14-19,22-24H,1H3/t14-,15-,16+,17-,18-,19-/m1/s1
InChIKeyCIZPJOXAIIAFCZ-RPVYPSMYSA-N
XLogP0.55
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(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
(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
[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate
CID 100984152
[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926193
[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 139195325
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate
CID 91300658

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate?
The IUPAC name of [(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate (CID 101098066) is [(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate.
What is the SMILES notation for [(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate?
The canonical SMILES for [(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate is CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate?
The InChIKey is CIZPJOXAIIAFCZ-RPVYPSMYSA-N. The full InChI is InChI=1S/C21H22O8/c1-27-18-15(23)14(22)17(28-20(25)12-8-4-2-5-9-12)16(24)19(18)29-21(26)13-10-6-3-7-11-13/h2-11,14-19,22-24H,1H3/t14-,15-,16+,17-,18-,19-/m1/s1.
What are the key properties of [(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate?
[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate has a molecular weight of 402.40 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate is sourced from PubChem (CID 101098066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).