(2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C42H48O6 — CID 146029719

IUPAC(2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC=C[C@]1(OC2CCCCC2)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C42H48O6/c1-2-42(47-37-26-16-7-17-27-37)41(46-31-36-24-14-6-15-25-36)40(45-30-35-22-12-5-13-23-35)39(44-29-34-20-10-4-11-21-34)38(48-42)32-43-28-33-18-8-3-9-19-33/h2-6,8-15,18-25,37-41H,1,7,16-17,26-32H2/t38?,39-,40-,41?,42-/m0/s1
InChIKeyIIAYBXVEYSBJBP-HQAUXCTISA-N
MW648.84 g/mol
LogP8.59
Rot. Bonds16

About (2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 146029719) has the molecular formula C42H48O6 and a molecular weight of 648.84 g/mol. Its IUPAC name is (2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID146029719
Molecular FormulaC42H48O6
Molecular Weight648.84 g/mol
Exact Mass648.35
IUPAC Name(2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC=C[C@]1(OC2CCCCC2)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C42H48O6/c1-2-42(47-37-26-16-7-17-27-37)41(46-31-36-24-14-6-15-25-36)40(45-30-35-22-12-5-13-23-35)39(44-29-34-20-10-4-11-21-34)38(48-42)32-43-28-33-18-8-3-9-19-33/h2-6,8-15,18-25,37-41H,1,7,16-17,26-32H2/t38?,39-,40-,41?,42-/m0/s1
InChIKeyIIAYBXVEYSBJBP-HQAUXCTISA-N
XLogP8.59
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S,6R)-2-ethenyl-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 122227332
2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid
CID 10985025
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,2-bis(prop-2-enyl)oxane
CID 11422071
(3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101091855
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol
CID 11273229
(2S,4S,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(3S,4S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxane
CID 146029712
(1S,6R,9S)-8-[[(2S,4S,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 90693009
(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane
CID 101140893
(2S,3S,4S,5R,6R)-2-cyclohexyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10438892
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate
CID 23656418
(3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 51350664
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 146029719) is (2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is C=C[C@]1(OC2CCCCC2)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is IIAYBXVEYSBJBP-HQAUXCTISA-N. The full InChI is InChI=1S/C42H48O6/c1-2-42(47-37-26-16-7-17-27-37)41(46-31-36-24-14-6-15-25-36)40(45-30-35-22-12-5-13-23-35)39(44-29-34-20-10-4-11-21-34)38(48-42)32-43-28-33-18-8-3-9-19-33/h2-6,8-15,18-25,37-41H,1,7,16-17,26-32H2/t38?,39-,40-,41?,42-/m0/s1.
What are the key properties of (2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 648.84 g/mol, XLogP of 8.59, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 146029719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).