[(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate

C24H30O15 — CID 91314547

IUPAC[(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate
SMILESC=CC(=O)OC[C@H]1O[C@@](COC(=O)C=C)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)C=C)[C@@H]1OC(=O)C=C
InChIInChI=1S/C24H30O15/c1-5-14(26)33-10-13-21(36-16(28)7-3)22(37-17(29)8-4)24(38-13,11-34-15(27)6-2)39-23-20(32)19(31)18(30)12(9-25)35-23/h5-8,12-13,18-23,25,30-32H,1-4,9-11H2/t12-,13-,18-,19+,20-,21-,22+,23-,24+/m1/s1
InChIKeyBMGJQELQQZEHKA-ZEQUCRGPSA-N
MW558.49 g/mol
LogP-2.45
Rot. Bonds13

About [(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate

[(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate (PubChem CID 91314547) has the molecular formula C24H30O15 and a molecular weight of 558.49 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate
PubChem CID91314547
Molecular FormulaC24H30O15
Molecular Weight558.49 g/mol
Exact Mass558.16
IUPAC Name[(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate
SMILESC=CC(=O)OC[C@H]1O[C@@](COC(=O)C=C)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)C=C)[C@@H]1OC(=O)C=C
InChIInChI=1S/C24H30O15/c1-5-14(26)33-10-13-21(36-16(28)7-3)22(37-17(29)8-4)24(38-13,11-34-15(27)6-2)39-23-20(32)19(31)18(30)12(9-25)35-23/h5-8,12-13,18-23,25,30-32H,1-4,9-11H2/t12-,13-,18-,19+,20-,21-,22+,23-,24+/m1/s1
InChIKeyBMGJQELQQZEHKA-ZEQUCRGPSA-N
XLogP-2.45
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 5-2.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate (CID 91314547) is [(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate is C=CC(=O)OC[C@H]1O[C@@](COC(=O)C=C)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)C=C)[C@@H]1OC(=O)C=C.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate?
The InChIKey is BMGJQELQQZEHKA-ZEQUCRGPSA-N. The full InChI is InChI=1S/C24H30O15/c1-5-14(26)33-10-13-21(36-16(28)7-3)22(37-17(29)8-4)24(38-13,11-34-15(27)6-2)39-23-20(32)19(31)18(30)12(9-25)35-23/h5-8,12-13,18-23,25,30-32H,1-4,9-11H2/t12-,13-,18-,19+,20-,21-,22+,23-,24+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate?
[(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate has a molecular weight of 558.49 g/mol, XLogP of -2.45, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate is sourced from PubChem (CID 91314547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).