[(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate

C16H22O7 — CID 11393219

IUPAC[(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate
SMILESC[C@H](OC(=O)/C=C/C[C@H](C)OC(=O)C[C@@H](C)O)C(=O)/C=C/C=O
InChIInChI=1S/C16H22O7/c1-11(18)10-16(21)22-12(2)6-4-8-15(20)23-13(3)14(19)7-5-9-17/h4-5,7-9,11-13,18H,6,10H2,1-3H3/b7-5+,8-4+/t11-,12+,13+/m1/s1
InChIKeyQNUNBSDFUKUBGN-TVHSGCSMSA-N
MW326.35 g/mol
LogP0.89
Rot. Bonds10

About [(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate

[(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate (PubChem CID 11393219) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is [(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate.

Molecular Properties

Compound Name[(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate
PubChem CID11393219
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name[(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate
SMILESC[C@H](OC(=O)/C=C/C[C@H](C)OC(=O)C[C@@H](C)O)C(=O)/C=C/C=O
InChIInChI=1S/C16H22O7/c1-11(18)10-16(21)22-12(2)6-4-8-15(20)23-13(3)14(19)7-5-9-17/h4-5,7-9,11-13,18H,6,10H2,1-3H3/b7-5+,8-4+/t11-,12+,13+/m1/s1
InChIKeyQNUNBSDFUKUBGN-TVHSGCSMSA-N
XLogP0.89
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate?
The IUPAC name of [(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate (CID 11393219) is [(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate.
What is the SMILES notation for [(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate?
The canonical SMILES for [(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate is C[C@H](OC(=O)/C=C/C[C@H](C)OC(=O)C[C@@H](C)O)C(=O)/C=C/C=O.
What is the InChIKey of [(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate?
The InChIKey is QNUNBSDFUKUBGN-TVHSGCSMSA-N. The full InChI is InChI=1S/C16H22O7/c1-11(18)10-16(21)22-12(2)6-4-8-15(20)23-13(3)14(19)7-5-9-17/h4-5,7-9,11-13,18H,6,10H2,1-3H3/b7-5+,8-4+/t11-,12+,13+/m1/s1.
What are the key properties of [(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate?
[(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate has a molecular weight of 326.35 g/mol, XLogP of 0.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate is sourced from PubChem (CID 11393219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).