[(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate

C18H26O6 — CID 40768300

IUPAC[(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O[C@@H]1CC/C=C/[C@@H](O)[C@H](O)[C@H](CCC)OC1=O
InChIInChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+/t13-,14+,15-,17+/m1/s1
InChIKeyTXPRZPDVUZCNLB-WAHAURRGSA-N
MW338.40 g/mol
LogP1.81
Rot. Bonds5

About [(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate

[(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 40768300) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is [(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID40768300
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name[(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O[C@@H]1CC/C=C/[C@@H](O)[C@H](O)[C@H](CCC)OC1=O
InChIInChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+/t13-,14+,15-,17+/m1/s1
InChIKeyTXPRZPDVUZCNLB-WAHAURRGSA-N
XLogP1.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate with MolForge

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Related Compounds

Pinolidoxin
CID 5281169
Herbarumin Ii
CID 9992042
[(2R,3S,4S,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
CID 11522927
(2R,4S,5S,6E,8Z)-4,5-dihydroxy-2-propyl-2,3,4,5-tetrahydrooxecin-10-one
CID 145960499
Multiplolide B
CID 11778517
[(2R,3S,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
CID 40473197
Pinolide
CID 26500989
Graphilide
CID 139585308
(2R,3S,4S,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 76329555
(2R,4S,5S,6E,8Z)-4-hydroxy-5-methoxy-2-propyl-2,3,4,5-tetrahydrooxecin-10-one
CID 145961336
(3,4-Dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate
CID 441576
3,4,9-Trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 75110872

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate (CID 40768300) is [(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)O[C@@H]1CC/C=C/[C@@H](O)[C@H](O)[C@H](CCC)OC1=O.
What is the InChIKey of [(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is TXPRZPDVUZCNLB-WAHAURRGSA-N. The full InChI is InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+/t13-,14+,15-,17+/m1/s1.
What are the key properties of [(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate?
[(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 338.40 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 40768300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).