[(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate

C30H34O17 — CID 67920708

IUPAC[(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)(C(=O)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@](O)(C(=O)C=C)[C@@]1(OC(=O)C=C)C(=O)C=C
InChIInChI=1S/C30H34O17/c1-7-16(33)27(42)20(14-32)44-30(29(27,19(36)10-4)46-22(38)12-6,47-26-25(41)24(40)23(39)15(13-31)43-26)28(17(34)8-2,18(35)9-3)45-21(37)11-5/h7-12,15,20,23-26,31-32,39-42H,1-6,13-14H2/t15-,20-,23-,24+,25-,26-,27-,29+,30+/m1/s1
InChIKeyDOIIZUBXHILPMZ-MSVYEWJPSA-N
MW666.58 g/mol
LogP-3.42
Rot. Bonds17

About [(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate

[(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate (PubChem CID 67920708) has the molecular formula C30H34O17 and a molecular weight of 666.58 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate
PubChem CID67920708
Molecular FormulaC30H34O17
Molecular Weight666.58 g/mol
Exact Mass666.18
IUPAC Name[(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)(C(=O)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@](O)(C(=O)C=C)[C@@]1(OC(=O)C=C)C(=O)C=C
InChIInChI=1S/C30H34O17/c1-7-16(33)27(42)20(14-32)44-30(29(27,19(36)10-4)46-22(38)12-6,47-26-25(41)24(40)23(39)15(13-31)43-26)28(17(34)8-2,18(35)9-3)45-21(37)11-5/h7-12,15,20,23-26,31-32,39-42H,1-6,13-14H2/t15-,20-,23-,24+,25-,26-,27-,29+,30+/m1/s1
InChIKeyDOIIZUBXHILPMZ-MSVYEWJPSA-N
XLogP-3.42
TPSA269.95 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.58
LogP ≤ 5-3.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate?
The IUPAC name of [(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate (CID 67920708) is [(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate is C=CC(=O)OC(C(=O)C=C)(C(=O)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@](O)(C(=O)C=C)[C@@]1(OC(=O)C=C)C(=O)C=C.
What is the InChIKey of [(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate?
The InChIKey is DOIIZUBXHILPMZ-MSVYEWJPSA-N. The full InChI is InChI=1S/C30H34O17/c1-7-16(33)27(42)20(14-32)44-30(29(27,19(36)10-4)46-22(38)12-6,47-26-25(41)24(40)23(39)15(13-31)43-26)28(17(34)8-2,18(35)9-3)45-21(37)11-5/h7-12,15,20,23-26,31-32,39-42H,1-6,13-14H2/t15-,20-,23-,24+,25-,26-,27-,29+,30+/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate?
[(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate has a molecular weight of 666.58 g/mol, XLogP of -3.42, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(3,5-dioxo-4-prop-2-enoyloxyhepta-1,6-dien-4-yl)-4-hydroxy-5-(hydroxymethyl)-3,4-di(prop-2-enoyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] prop-2-enoate is sourced from PubChem (CID 67920708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).