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

C27H28O7 — CID 10863559

IUPAC[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
SMILESO=C(OC1[C@H](OCc2ccccc2)C(O)C(O)[C@H](O)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O7/c28-21-22(29)24(32-16-18-10-4-1-5-11-18)26(34-27(31)20-14-8-3-9-15-20)25(23(21)30)33-17-19-12-6-2-7-13-19/h1-15,21-26,28-30H,16-17H2/t21?,22-,23?,24-,25+,26?/m0/s1
InChIKeyFFNZJYAUDYBUFI-UJQAUIMPSA-N
MW464.51 g/mol
LogP2.48
Rot. Bonds8

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

[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate (PubChem CID 10863559) has the molecular formula C27H28O7 and a molecular weight of 464.51 g/mol. Its IUPAC name is [(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate.

Molecular Properties

Compound Name[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
PubChem CID10863559
Molecular FormulaC27H28O7
Molecular Weight464.51 g/mol
Exact Mass464.18
IUPAC Name[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
SMILESO=C(OC1[C@H](OCc2ccccc2)C(O)C(O)[C@H](O)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O7/c28-21-22(29)24(32-16-18-10-4-1-5-11-18)26(34-27(31)20-14-8-3-9-15-20)25(23(21)30)33-17-19-12-6-2-7-13-19/h1-15,21-26,28-30H,16-17H2/t21?,22-,23?,24-,25+,26?/m0/s1
InChIKeyFFNZJYAUDYBUFI-UJQAUIMPSA-N
XLogP2.48
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 177482281
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 101358027
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
CID 11764800
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate?
The IUPAC name of [(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate (CID 10863559) is [(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate.
What is the SMILES notation for [(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate?
The canonical SMILES for [(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate is O=C(OC1[C@H](OCc2ccccc2)C(O)C(O)[C@H](O)[C@@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate?
The InChIKey is FFNZJYAUDYBUFI-UJQAUIMPSA-N. The full InChI is InChI=1S/C27H28O7/c28-21-22(29)24(32-16-18-10-4-1-5-11-18)26(34-27(31)20-14-8-3-9-15-20)25(23(21)30)33-17-19-12-6-2-7-13-19/h1-15,21-26,28-30H,16-17H2/t21?,22-,23?,24-,25+,26?/m0/s1.
What are the key properties of [(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate?
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate has a molecular weight of 464.51 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate is sourced from PubChem (CID 10863559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).