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

C33H32O7 — CID 101358027

IUPAC[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
SMILESO=C(O[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)C(O)[C@@H]1OCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H32O7/c34-27-28(35)32(40-33(37)26-18-16-25(17-19-26)24-14-8-3-9-15-24)31(39-21-23-12-6-2-7-13-23)29(36)30(27)38-20-22-10-4-1-5-11-22/h1-19,27-32,34-36H,20-21H2/t27-,28+,29?,30+,31+,32+/m1/s1
InChIKeyHVNKOWILVJEPDG-FCYDQIBESA-N
MW540.61 g/mol
LogP4.15
Rot. Bonds9

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

[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate (PubChem CID 101358027) has the molecular formula C33H32O7 and a molecular weight of 540.61 g/mol. Its IUPAC name is [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
PubChem CID101358027
Molecular FormulaC33H32O7
Molecular Weight540.61 g/mol
Exact Mass540.21
IUPAC Name[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
SMILESO=C(O[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)C(O)[C@@H]1OCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H32O7/c34-27-28(35)32(40-33(37)26-18-16-25(17-19-26)24-14-8-3-9-15-24)31(39-21-23-12-6-2-7-13-23)29(36)30(27)38-20-22-10-4-1-5-11-22/h1-19,27-32,34-36H,20-21H2/t27-,28+,29?,30+,31+,32+/m1/s1
InChIKeyHVNKOWILVJEPDG-FCYDQIBESA-N
XLogP4.15
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 177482281
[(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
(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
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate
CID 118336342
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate
CID 101210422
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate
CID 101210423
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate?
The IUPAC name of [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate (CID 101358027) is [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate.
What is the SMILES notation for [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate?
The canonical SMILES for [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate is O=C(O[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)C(O)[C@@H]1OCc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate?
The InChIKey is HVNKOWILVJEPDG-FCYDQIBESA-N. The full InChI is InChI=1S/C33H32O7/c34-27-28(35)32(40-33(37)26-18-16-25(17-19-26)24-14-8-3-9-15-24)31(39-21-23-12-6-2-7-13-23)29(36)30(27)38-20-22-10-4-1-5-11-22/h1-19,27-32,34-36H,20-21H2/t27-,28+,29?,30+,31+,32+/m1/s1.
What are the key properties of [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate?
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate has a molecular weight of 540.61 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate is sourced from PubChem (CID 101358027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).