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

C38H40O9 — CID 10952364

IUPAC[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate
SMILESCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)CO
InChIInChI=1S/C38H40O9/c1-27(40)46-37-35(44-25-30-18-10-4-11-19-30)33(42-23-28-14-6-2-7-15-28)34(43-24-29-16-8-3-9-17-29)36(38(37)47-32(41)22-39)45-26-31-20-12-5-13-21-31/h2-21,33-39H,22-26H2,1H3/t33-,34-,35+,36+,37+,38-/m0/s1
InChIKeyWMWTXVHEDJPAFC-RXTQGPJUSA-N
MW640.73 g/mol
LogP5.18
Rot. Bonds15

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

[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate (PubChem CID 10952364) has the molecular formula C38H40O9 and a molecular weight of 640.73 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate
PubChem CID10952364
Molecular FormulaC38H40O9
Molecular Weight640.73 g/mol
Exact Mass640.27
IUPAC Name[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate
SMILESCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)CO
InChIInChI=1S/C38H40O9/c1-27(40)46-37-35(44-25-30-18-10-4-11-19-30)33(42-23-28-14-6-2-7-15-28)34(43-24-29-16-8-3-9-17-29)36(38(37)47-32(41)22-39)45-26-31-20-12-5-13-21-31/h2-21,33-39H,22-26H2,1H3/t33-,34-,35+,36+,37+,38-/m0/s1
InChIKeyWMWTXVHEDJPAFC-RXTQGPJUSA-N
XLogP5.18
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate with MolForge

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Related Compounds

[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(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
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(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
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
[(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
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 15663134

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate?
The IUPAC name of [(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate (CID 10952364) is [(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate.
What is the SMILES notation for [(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate?
The canonical SMILES for [(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate is CC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)CO.
What is the InChIKey of [(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate?
The InChIKey is WMWTXVHEDJPAFC-RXTQGPJUSA-N. The full InChI is InChI=1S/C38H40O9/c1-27(40)46-37-35(44-25-30-18-10-4-11-19-30)33(42-23-28-14-6-2-7-15-28)34(43-24-29-16-8-3-9-17-29)36(38(37)47-32(41)22-39)45-26-31-20-12-5-13-21-31/h2-21,33-39H,22-26H2,1H3/t33-,34-,35+,36+,37+,38-/m0/s1.
What are the key properties of [(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate?
[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate has a molecular weight of 640.73 g/mol, XLogP of 5.18, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate is sourced from PubChem (CID 10952364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).