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

C22H26O7 — CID 101210421

IUPAC[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H26O7/c1-14(23)29-22-18(25)17(24)20(27-12-15-8-4-2-5-9-15)19(26)21(22)28-13-16-10-6-3-7-11-16/h2-11,17-22,24-26H,12-13H2,1H3/t17-,18+,19-,20+,21+,22+/m1/s1
InChIKeyCHRKMGLBJWVTME-CIQOUTPZSA-N
MW402.44 g/mol
LogP1.19
Rot. Bonds7

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

[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate (PubChem CID 101210421) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
PubChem CID101210421
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H26O7/c1-14(23)29-22-18(25)17(24)20(27-12-15-8-4-2-5-9-15)19(26)21(22)28-13-16-10-6-3-7-11-16/h2-11,17-22,24-26H,12-13H2,1H3/t17-,18+,19-,20+,21+,22+/m1/s1
InChIKeyCHRKMGLBJWVTME-CIQOUTPZSA-N
XLogP1.19
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(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] 2,2-dimethylpropanoate
CID 101210422
methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 140665819
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate
CID 10945763
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate
CID 101210423
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate?
The IUPAC name of [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate (CID 101210421) is [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate.
What is the SMILES notation for [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate?
The canonical SMILES for [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate is CC(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate?
The InChIKey is CHRKMGLBJWVTME-CIQOUTPZSA-N. The full InChI is InChI=1S/C22H26O7/c1-14(23)29-22-18(25)17(24)20(27-12-15-8-4-2-5-9-15)19(26)21(22)28-13-16-10-6-3-7-11-16/h2-11,17-22,24-26H,12-13H2,1H3/t17-,18+,19-,20+,21+,22+/m1/s1.
What are the key properties of [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate?
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate has a molecular weight of 402.44 g/mol, XLogP of 1.19, 7 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] acetate is sourced from PubChem (CID 101210421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).