2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid

C39H42O8 — CID 87530760

IUPAC2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid
SMILESC=CC[C@]1(CC(=O)OO)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C39H42O8/c1-2-23-39(24-35(40)47-41)38(45-28-33-21-13-6-14-22-33)37(44-27-32-19-11-5-12-20-32)36(43-26-31-17-9-4-10-18-31)34(46-39)29-42-25-30-15-7-3-8-16-30/h2-22,34,36-38,41H,1,23-29H2/t34-,36-,37+,38+,39-/m1/s1
InChIKeyDIEJJLQWWDIKJA-JXMWNMMWSA-N
MW638.76 g/mol
LogP7.08
Rot. Bonds17

About 2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid

2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid (PubChem CID 87530760) has the molecular formula C39H42O8 and a molecular weight of 638.76 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid.

Molecular Properties

Compound Name2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid
PubChem CID87530760
Molecular FormulaC39H42O8
Molecular Weight638.76 g/mol
Exact Mass638.29
IUPAC Name2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid
SMILESC=CC[C@]1(CC(=O)OO)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C39H42O8/c1-2-23-39(24-35(40)47-41)38(45-28-33-21-13-6-14-22-33)37(44-27-32-19-11-5-12-20-32)36(43-26-31-17-9-4-10-18-31)34(46-39)29-42-25-30-15-7-3-8-16-30/h2-22,34,36-38,41H,1,23-29H2/t34-,36-,37+,38+,39-/m1/s1
InChIKeyDIEJJLQWWDIKJA-JXMWNMMWSA-N
XLogP7.08
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,2-bis(prop-2-enyl)oxane
CID 11422071
N-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide
CID 50924205
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol
CID 11273229
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate
CID 23656418
ethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate
CID 101190988
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)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101091855
methyl (2S)-2-hydroxy-2-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 146028647
methyl (2S)-2-hydroxy-2-[(2S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 91158984
methyl (2S)-2-hydroxy-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 59531307
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
(2S,3R,4S,5S,6R)-2-ethenyl-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 122227332

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid?
The IUPAC name of 2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid (CID 87530760) is 2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid.
What is the SMILES notation for 2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid?
The canonical SMILES for 2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid is C=CC[C@]1(CC(=O)OO)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid?
The InChIKey is DIEJJLQWWDIKJA-JXMWNMMWSA-N. The full InChI is InChI=1S/C39H42O8/c1-2-23-39(24-35(40)47-41)38(45-28-33-21-13-6-14-22-33)37(44-27-32-19-11-5-12-20-32)36(43-26-31-17-9-4-10-18-31)34(46-39)29-42-25-30-15-7-3-8-16-30/h2-22,34,36-38,41H,1,23-29H2/t34-,36-,37+,38+,39-/m1/s1.
What are the key properties of 2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid?
2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid has a molecular weight of 638.76 g/mol, XLogP of 7.08, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid is sourced from PubChem (CID 87530760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).