[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate

C40H36O8 — CID 177482281

IUPAC[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
SMILESO=C(O[C@@H]1[C@H](O)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OCc2ccccc2)C(O)[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C40H36O8/c41-33-35(45-25-27-13-5-1-6-14-27)37(47-39(43)31-19-11-4-12-20-31)34(42)38(36(33)46-26-28-15-7-2-8-16-28)48-40(44)32-23-21-30(22-24-32)29-17-9-3-10-18-29/h1-24,33-38,41-42H,25-26H2/t33?,34-,35+,36-,37+,38-/m0/s1
InChIKeyGREZYJCGJUMZIO-LHYOZKOSSA-N
MW644.72 g/mol
LogP6.01
Rot. Bonds11

About [(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate

[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate (PubChem CID 177482281) has the molecular formula C40H36O8 and a molecular weight of 644.72 g/mol. Its IUPAC name is [(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
PubChem CID177482281
Molecular FormulaC40H36O8
Molecular Weight644.72 g/mol
Exact Mass644.24
IUPAC Name[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
SMILESO=C(O[C@@H]1[C@H](O)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OCc2ccccc2)C(O)[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C40H36O8/c41-33-35(45-25-27-13-5-1-6-14-27)37(47-39(43)31-19-11-4-12-20-31)34(42)38(36(33)46-26-28-15-7-2-8-16-28)48-40(44)32-23-21-30(22-24-32)29-17-9-3-10-18-29/h1-24,33-38,41-42H,25-26H2/t33?,34-,35+,36-,37+,38-/m0/s1
InChIKeyGREZYJCGJUMZIO-LHYOZKOSSA-N
XLogP6.01
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 101358027
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate
CID 118336342
[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
CID 11764800
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate?
The IUPAC name of [(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate (CID 177482281) is [(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate.
What is the SMILES notation for [(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate?
The canonical SMILES for [(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate is O=C(O[C@@H]1[C@H](O)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OCc2ccccc2)C(O)[C@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate?
The InChIKey is GREZYJCGJUMZIO-LHYOZKOSSA-N. The full InChI is InChI=1S/C40H36O8/c41-33-35(45-25-27-13-5-1-6-14-27)37(47-39(43)31-19-11-4-12-20-31)34(42)38(36(33)46-26-28-15-7-2-8-16-28)48-40(44)32-23-21-30(22-24-32)29-17-9-3-10-18-29/h1-24,33-38,41-42H,25-26H2/t33?,34-,35+,36-,37+,38-/m0/s1.
What are the key properties of [(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate?
[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate has a molecular weight of 644.72 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate is sourced from PubChem (CID 177482281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).