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

C25H32O7 — CID 101210422

IUPAC[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)C(O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H32O7/c1-25(2,3)24(29)32-23-19(27)18(26)21(30-14-16-10-6-4-7-11-16)20(28)22(23)31-15-17-12-8-5-9-13-17/h4-13,18-23,26-28H,14-15H2,1-3H3/t18-,19+,20?,21+,22+,23+/m1/s1
InChIKeyJIONUYCQGNNQBR-HFOQRGQSSA-N
MW444.52 g/mol
LogP2.21
Rot. Bonds7

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

[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate (PubChem CID 101210422) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate
PubChem CID101210422
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)C(O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H32O7/c1-25(2,3)24(29)32-23-19(27)18(26)21(30-14-16-10-6-4-7-11-16)20(28)22(23)31-15-17-12-8-5-9-13-17/h4-13,18-23,26-28H,14-15H2,1-3H3/t18-,19+,20?,21+,22+,23+/m1/s1
InChIKeyJIONUYCQGNNQBR-HFOQRGQSSA-N
XLogP2.21
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.21
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-dimethylpropanoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
(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
[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 154702130
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate
CID 101210423
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(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,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199

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-dimethylpropanoate?
The IUPAC name of [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate (CID 101210422) is [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)C(O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate?
The InChIKey is JIONUYCQGNNQBR-HFOQRGQSSA-N. The full InChI is InChI=1S/C25H32O7/c1-25(2,3)24(29)32-23-19(27)18(26)21(30-14-16-10-6-4-7-11-16)20(28)22(23)31-15-17-12-8-5-9-13-17/h4-13,18-23,26-28H,14-15H2,1-3H3/t18-,19+,20?,21+,22+,23+/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-dimethylpropanoate?
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate has a molecular weight of 444.52 g/mol, XLogP of 2.21, 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 101210422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).