2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid

C38H40O8 — CID 10985025

IUPAC2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid
SMILESC=C[C@]1(OCC(=O)O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H40O8/c1-2-38(45-28-34(39)40)37(44-26-32-21-13-6-14-22-32)36(43-25-31-19-11-5-12-20-31)35(42-24-30-17-9-4-10-18-30)33(46-38)27-41-23-29-15-7-3-8-16-29/h2-22,33,35-37H,1,23-28H2,(H,39,40)/t33-,35-,36+,37-,38+/m1/s1
InChIKeyGJKICHUGCPGBIR-KFHNNOKBSA-N
MW624.73 g/mol
LogP6.34
Rot. Bonds17

About 2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid

2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid (PubChem CID 10985025) has the molecular formula C38H40O8 and a molecular weight of 624.73 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid
PubChem CID10985025
Molecular FormulaC38H40O8
Molecular Weight624.73 g/mol
Exact Mass624.27
IUPAC Name2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid
SMILESC=C[C@]1(OCC(=O)O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H40O8/c1-2-38(45-28-34(39)40)37(44-26-32-21-13-6-14-22-32)36(43-25-31-19-11-5-12-20-31)35(42-24-30-17-9-4-10-18-30)33(46-38)27-41-23-29-15-7-3-8-16-29/h2-22,33,35-37H,1,23-28H2,(H,39,40)/t33-,35-,36+,37-,38+/m1/s1
InChIKeyGJKICHUGCPGBIR-KFHNNOKBSA-N
XLogP6.34
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
(2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 146029719
(3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101091855
(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
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol
CID 11273229
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,2-bis(prop-2-enyl)oxane
CID 11422071
(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
methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 58666439
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
(3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 51350664
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate
CID 23656418
2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid
CID 87530760

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid?
The IUPAC name of 2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid (CID 10985025) is 2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid?
The canonical SMILES for 2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid is C=C[C@]1(OCC(=O)O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid?
The InChIKey is GJKICHUGCPGBIR-KFHNNOKBSA-N. The full InChI is InChI=1S/C38H40O8/c1-2-38(45-28-34(39)40)37(44-26-32-21-13-6-14-22-32)36(43-25-31-19-11-5-12-20-31)35(42-24-30-17-9-4-10-18-30)33(46-38)27-41-23-29-15-7-3-8-16-29/h2-22,33,35-37H,1,23-28H2,(H,39,40)/t33-,35-,36+,37-,38+/m1/s1.
What are the key properties of 2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid?
2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid has a molecular weight of 624.73 g/mol, XLogP of 6.34, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid is sourced from PubChem (CID 10985025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).