[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate

C29H32O7 — CID 100921480

IUPAC[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
SMILESCC(=O)OC1C(O)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C29H32O7/c1-20(30)36-26-24(31)27(33-17-21-11-5-2-6-12-21)29(35-19-23-15-9-4-10-16-23)28(25(26)32)34-18-22-13-7-3-8-14-22/h2-16,24-29,31-32H,17-19H2,1H3/t24-,25?,26?,27-,28+,29?/m0/s1
InChIKeyATBMEBTXNDVEBI-IGDORFFMSA-N
MW492.57 g/mol
LogP3.41
Rot. Bonds10

About [(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate

[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate (PubChem CID 100921480) has the molecular formula C29H32O7 and a molecular weight of 492.57 g/mol. Its IUPAC name is [(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
PubChem CID100921480
Molecular FormulaC29H32O7
Molecular Weight492.57 g/mol
Exact Mass492.21
IUPAC Name[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
SMILESCC(=O)OC1C(O)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C29H32O7/c1-20(30)36-26-24(31)27(33-17-21-11-5-2-6-12-21)29(35-19-23-15-9-4-10-16-23)28(25(26)32)34-18-22-13-7-3-8-14-22/h2-16,24-29,31-32H,17-19H2,1H3/t24-,25?,26?,27-,28+,29?/m0/s1
InChIKeyATBMEBTXNDVEBI-IGDORFFMSA-N
XLogP3.41
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate
CID 10952364
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 140665819
[(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate
CID 15527452
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate?
The IUPAC name of [(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate (CID 100921480) is [(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate.
What is the SMILES notation for [(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate?
The canonical SMILES for [(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate is CC(=O)OC1C(O)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of [(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate?
The InChIKey is ATBMEBTXNDVEBI-IGDORFFMSA-N. The full InChI is InChI=1S/C29H32O7/c1-20(30)36-26-24(31)27(33-17-21-11-5-2-6-12-21)29(35-19-23-15-9-4-10-16-23)28(25(26)32)34-18-22-13-7-3-8-14-22/h2-16,24-29,31-32H,17-19H2,1H3/t24-,25?,26?,27-,28+,29?/m0/s1.
What are the key properties of [(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate?
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate has a molecular weight of 492.57 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate is sourced from PubChem (CID 100921480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).