[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate

C34H34O5 — CID 102168602

IUPAC[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
SMILESO=C(OC1[C@@H](OCc2ccccc2)CC(OCc2ccccc2)C[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C34H34O5/c35-34(29-19-11-4-12-20-29)39-33-31(37-24-27-15-7-2-8-16-27)21-30(36-23-26-13-5-1-6-14-26)22-32(33)38-25-28-17-9-3-10-18-28/h1-20,30-33H,21-25H2/t30?,31-,32-,33?/m0/s1
InChIKeyXUCKZFGKRUPWQD-DNDVYCJVSA-N
MW522.64 g/mol
LogP6.76
Rot. Bonds11

About [(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate

[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate (PubChem CID 102168602) has the molecular formula C34H34O5 and a molecular weight of 522.64 g/mol. Its IUPAC name is [(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate.

Molecular Properties

Compound Name[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
PubChem CID102168602
Molecular FormulaC34H34O5
Molecular Weight522.64 g/mol
Exact Mass522.24
IUPAC Name[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
SMILESO=C(OC1[C@@H](OCc2ccccc2)CC(OCc2ccccc2)C[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C34H34O5/c35-34(29-19-11-4-12-20-29)39-33-31(37-24-27-15-7-2-8-16-27)21-30(36-23-26-13-5-1-6-14-26)22-32(33)38-25-28-17-9-3-10-18-28/h1-20,30-33H,21-25H2/t30?,31-,32-,33?/m0/s1
InChIKeyXUCKZFGKRUPWQD-DNDVYCJVSA-N
XLogP6.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2S,3R,5S)-2,3,5-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168606
[(2R,3R,4R)-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 14768720
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
2,4-bis(phenylmethoxy)cyclopentan-1-ol
CID 57200651
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
CID 11764800
[(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate
CID 67157471
(1R,3S,5S)-3,5-bis(phenylmethoxy)cyclohexane-1,2-diol
CID 91005929
[(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 57333728
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 177482281
[(2S,3S,5S)-6-fluoro-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 10315460

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate?
The IUPAC name of [(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate (CID 102168602) is [(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate.
What is the SMILES notation for [(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate?
The canonical SMILES for [(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate is O=C(OC1[C@@H](OCc2ccccc2)CC(OCc2ccccc2)C[C@@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate?
The InChIKey is XUCKZFGKRUPWQD-DNDVYCJVSA-N. The full InChI is InChI=1S/C34H34O5/c35-34(29-19-11-4-12-20-29)39-33-31(37-24-27-15-7-2-8-16-27)21-30(36-23-26-13-5-1-6-14-26)22-32(33)38-25-28-17-9-3-10-18-28/h1-20,30-33H,21-25H2/t30?,31-,32-,33?/m0/s1.
What are the key properties of [(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate?
[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate has a molecular weight of 522.64 g/mol, XLogP of 6.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate is sourced from PubChem (CID 102168602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).