(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol

C27H30O6 — CID 101254496

IUPAC(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
SMILESOC1[C@@H](O)[C@@H](OCc2ccccc2)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H30O6/c28-22-23(29)26(32-17-20-12-6-2-7-13-20)27(33-18-21-14-8-3-9-15-21)24(30)25(22)31-16-19-10-4-1-5-11-19/h1-15,22-30H,16-18H2/t22-,23?,24+,25-,26-,27-/m1/s1
InChIKeyIXMGEOOZRLCUTD-SLEJRYBGSA-N
MW450.53 g/mol
LogP2.84
Rot. Bonds9

About (1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol

(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol (PubChem CID 101254496) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is (1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
PubChem CID101254496
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
SMILESOC1[C@@H](O)[C@@H](OCc2ccccc2)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H30O6/c28-22-23(29)26(32-17-20-12-6-2-7-13-20)27(33-18-21-14-8-3-9-15-21)24(30)25(22)31-16-19-10-4-1-5-11-19/h1-15,22-30H,16-18H2/t22-,23?,24+,25-,26-,27-/m1/s1
InChIKeyIXMGEOOZRLCUTD-SLEJRYBGSA-N
XLogP2.84
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol with MolForge

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Related Compounds

(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,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
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
CID 7099090
(1R,2S,3S,4R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxycyclohexane-1,2-diol
CID 11755326
(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
CID 27531776
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate
CID 101210422

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol?
The IUPAC name of (1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol (CID 101254496) is (1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol.
What is the SMILES notation for (1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol?
The canonical SMILES for (1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol is OC1[C@@H](O)[C@@H](OCc2ccccc2)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol?
The InChIKey is IXMGEOOZRLCUTD-SLEJRYBGSA-N. The full InChI is InChI=1S/C27H30O6/c28-22-23(29)26(32-17-20-12-6-2-7-13-20)27(33-18-21-14-8-3-9-15-21)24(30)25(22)31-16-19-10-4-1-5-11-19/h1-15,22-30H,16-18H2/t22-,23?,24+,25-,26-,27-/m1/s1.
What are the key properties of (1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol?
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol has a molecular weight of 450.53 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol is sourced from PubChem (CID 101254496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).