[4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate

C24H34O14 — CID 18397069

IUPAC[4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(=O)C(=C)C)(C(=O)C(=C)C)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H34O14/c1-9(2)18(31)23(19(32)10(3)4,37-21(34)11(5)6)24(20(33)15(28)13(8-26)36-24)38-22-17(30)16(29)14(27)12(7-25)35-22/h12-17,20,22,25-30,33H,1,3,5,7-8H2,2,4,6H3/t12-,13-,14-,15-,16+,17-,20+,22-,24-/m1/s1
InChIKeyIISGQZGALOECCU-RSNFSWAQSA-N
MW546.52 g/mol
LogP-3.24
Rot. Bonds11

About [4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate

[4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate (PubChem CID 18397069) has the molecular formula C24H34O14 and a molecular weight of 546.52 g/mol. Its IUPAC name is [4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate
PubChem CID18397069
Molecular FormulaC24H34O14
Molecular Weight546.52 g/mol
Exact Mass546.19
IUPAC Name[4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(=O)C(=C)C)(C(=O)C(=C)C)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H34O14/c1-9(2)18(31)23(19(32)10(3)4,37-21(34)11(5)6)24(20(33)15(28)13(8-26)36-24)38-22-17(30)16(29)14(27)12(7-25)35-22/h12-17,20,22,25-30,33H,1,3,5,7-8H2,2,4,6H3/t12-,13-,14-,15-,16+,17-,20+,22-,24-/m1/s1
InChIKeyIISGQZGALOECCU-RSNFSWAQSA-N
XLogP-3.24
TPSA229.74 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 5-3.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate (CID 18397069) is [4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C(=O)C(=C)C)(C(=O)C(=C)C)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate?
The InChIKey is IISGQZGALOECCU-RSNFSWAQSA-N. The full InChI is InChI=1S/C24H34O14/c1-9(2)18(31)23(19(32)10(3)4,37-21(34)11(5)6)24(20(33)15(28)13(8-26)36-24)38-22-17(30)16(29)14(27)12(7-25)35-22/h12-17,20,22,25-30,33H,1,3,5,7-8H2,2,4,6H3/t12-,13-,14-,15-,16+,17-,20+,22-,24-/m1/s1.
What are the key properties of [4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate?
[4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate has a molecular weight of 546.52 g/mol, XLogP of -3.24, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 18397069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).