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

C36H38O7 — CID 10674783

IUPAC[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H38O7/c1-26(37)43-36-33(40-23-28-16-8-3-9-17-28)31(38)32(39-22-27-14-6-2-7-15-27)34(41-24-29-18-10-4-11-19-29)35(36)42-25-30-20-12-5-13-21-30/h2-21,31-36,38H,22-25H2,1H3/t31-,32+,33-,34-,35+,36+/m1/s1
InChIKeyLUPRAKJQYRYVKI-BPBUSIJASA-N
MW582.69 g/mol
LogP5.63
Rot. Bonds13

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

[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate (PubChem CID 10674783) has the molecular formula C36H38O7 and a molecular weight of 582.69 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
PubChem CID10674783
Molecular FormulaC36H38O7
Molecular Weight582.69 g/mol
Exact Mass582.26
IUPAC Name[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H38O7/c1-26(37)43-36-33(40-23-28-16-8-3-9-17-28)31(38)32(39-22-27-14-6-2-7-15-27)34(41-24-29-18-10-4-11-19-29)35(36)42-25-30-20-12-5-13-21-30/h2-21,31-36,38H,22-25H2,1H3/t31-,32+,33-,34-,35+,36+/m1/s1
InChIKeyLUPRAKJQYRYVKI-BPBUSIJASA-N
XLogP5.63
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(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,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,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R,2S,3S,4R,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 25268305
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate?
The IUPAC name of [(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate (CID 10674783) is [(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate.
What is the SMILES notation for [(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate?
The canonical SMILES for [(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate is CC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate?
The InChIKey is LUPRAKJQYRYVKI-BPBUSIJASA-N. The full InChI is InChI=1S/C36H38O7/c1-26(37)43-36-33(40-23-28-16-8-3-9-17-28)31(38)32(39-22-27-14-6-2-7-15-27)34(41-24-29-18-10-4-11-19-29)35(36)42-25-30-20-12-5-13-21-30/h2-21,31-36,38H,22-25H2,1H3/t31-,32+,33-,34-,35+,36+/m1/s1.
What are the key properties of [(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate?
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate has a molecular weight of 582.69 g/mol, XLogP of 5.63, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate is sourced from PubChem (CID 10674783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).