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

C34H34O7 — CID 101210423

IUPAC[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate
SMILESO=C(O[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)C(O)[C@@H]1OCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34O7/c35-28-29(36)33(41-34(38)27(25-17-9-3-10-18-25)26-19-11-4-12-20-26)32(40-22-24-15-7-2-8-16-24)30(37)31(28)39-21-23-13-5-1-6-14-23/h1-20,27-33,35-37H,21-22H2/t28-,29+,30?,31+,32+,33+/m1/s1
InChIKeyICBJWTITNJNKMO-GLWDFVHWSA-N
MW554.64 g/mol
LogP4.00
Rot. Bonds10

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

[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate (PubChem CID 101210423) has the molecular formula C34H34O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate
PubChem CID101210423
Molecular FormulaC34H34O7
Molecular Weight554.64 g/mol
Exact Mass554.23
IUPAC Name[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate
SMILESO=C(O[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)C(O)[C@@H]1OCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34O7/c35-28-29(36)33(41-34(38)27(25-17-9-3-10-18-25)26-19-11-4-12-20-26)32(40-22-24-15-7-2-8-16-24)30(37)31(28)39-21-23-13-5-1-6-14-23/h1-20,27-33,35-37H,21-22H2/t28-,29+,30?,31+,32+,33+/m1/s1
InChIKeyICBJWTITNJNKMO-GLWDFVHWSA-N
XLogP4.00
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(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] acetate
CID 101210421
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate
CID 101210422
(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
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 101358027
[(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
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate?
The IUPAC name of [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate (CID 101210423) is [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate.
What is the SMILES notation for [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate?
The canonical SMILES for [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate is O=C(O[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)C(O)[C@@H]1OCc1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate?
The InChIKey is ICBJWTITNJNKMO-GLWDFVHWSA-N. The full InChI is InChI=1S/C34H34O7/c35-28-29(36)33(41-34(38)27(25-17-9-3-10-18-25)26-19-11-4-12-20-26)32(40-22-24-15-7-2-8-16-24)30(37)31(28)39-21-23-13-5-1-6-14-23/h1-20,27-33,35-37H,21-22H2/t28-,29+,30?,31+,32+,33+/m1/s1.
What are the key properties of [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate?
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate has a molecular weight of 554.64 g/mol, XLogP of 4.00, 10 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] 2,2-diphenylacetate is sourced from PubChem (CID 101210423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).