(1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol

C31H36O6 — CID 101166446

IUPAC(1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol
SMILESC=CCOCC1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H36O6/c1-2-18-34-22-26-27(32)28(33)30(36-20-24-14-8-4-9-15-24)31(37-21-25-16-10-5-11-17-25)29(26)35-19-23-12-6-3-7-13-23/h2-17,26-33H,1,18-22H2/t26?,27-,28-,29-,30+,31+/m1/s1
InChIKeyAFBJSRSCYSQMNJ-GKTVFZJQSA-N
MW504.62 g/mol
LogP4.30
Rot. Bonds13

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

(1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol (PubChem CID 101166446) has the molecular formula C31H36O6 and a molecular weight of 504.62 g/mol. Its IUPAC name is (1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol
PubChem CID101166446
Molecular FormulaC31H36O6
Molecular Weight504.62 g/mol
Exact Mass504.25
IUPAC Name(1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol
SMILESC=CCOCC1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H36O6/c1-2-18-34-22-26-27(32)28(33)30(36-20-24-14-8-4-9-15-24)31(37-21-25-16-10-5-11-17-25)29(26)35-19-23-12-6-3-7-13-23/h2-17,26-33H,1,18-22H2/t26?,27-,28-,29-,30+,31+/m1/s1
InChIKeyAFBJSRSCYSQMNJ-GKTVFZJQSA-N
XLogP4.30
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-ol
CID 11283242
(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
(3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-ol
CID 14655276
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
CID 11060387
(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,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
CID 46845459

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol?
The IUPAC name of (1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol (CID 101166446) is (1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol.
What is the SMILES notation for (1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol?
The canonical SMILES for (1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol is C=CCOCC1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol?
The InChIKey is AFBJSRSCYSQMNJ-GKTVFZJQSA-N. The full InChI is InChI=1S/C31H36O6/c1-2-18-34-22-26-27(32)28(33)30(36-20-24-14-8-4-9-15-24)31(37-21-25-16-10-5-11-17-25)29(26)35-19-23-12-6-3-7-13-23/h2-17,26-33H,1,18-22H2/t26?,27-,28-,29-,30+,31+/m1/s1.
What are the key properties of (1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol?
(1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol has a molecular weight of 504.62 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol is sourced from PubChem (CID 101166446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).