(2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one

C16H28O3 — CID 46209992

IUPAC(2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCCC[C@@H]1C/C=C/[C@@H](O)CCCC(=O)O1
InChIInChI=1S/C16H28O3/c1-2-3-4-5-6-11-15-12-7-9-14(17)10-8-13-16(18)19-15/h7,9,14-15,17H,2-6,8,10-13H2,1H3/b9-7+/t14-,15-/m1/s1
InChIKeyHXPOEJHEWXNRQV-VIGJRRFGSA-N
MW268.40 g/mol
LogP3.75
Rot. Bonds6

About (2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one

(2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one (PubChem CID 46209992) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one
PubChem CID46209992
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCCC[C@@H]1C/C=C/[C@@H](O)CCCC(=O)O1
InChIInChI=1S/C16H28O3/c1-2-3-4-5-6-11-15-12-7-9-14(17)10-8-13-16(18)19-15/h7,9,14-15,17H,2-6,8,10-13H2,1H3/b9-7+/t14-,15-/m1/s1
InChIKeyHXPOEJHEWXNRQV-VIGJRRFGSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Resolvin E1
CID 10473088
5,6-Eet
CID 5283202
Lipoxin B4
CID 5280915
Leukotriene B5
CID 5283125
5-Hydroxy-6,8,11,14,17-eicosapentaenoic acid
CID 6439678
18S-Resolvin E1
CID 52921890
(5r,6e,8z,11z,14z,17z)-5-Hydroxyicosa-6,8,11,14,17-Pentaenoic Acid
CID 24875302
epi-Lipoxin B4
CID 9928453
leukotriene B4(1-)
CID 23615214
5S,6R-EpETrE
CID 40490652
5,6-Epoxy-8,11,14-eicosatrienoic acid
CID 5353351
5S-Hepe
CID 5283193

Frequently Asked Questions

What is the IUPAC name of (2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one (CID 46209992) is (2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one is CCCCCCC[C@@H]1C/C=C/[C@@H](O)CCCC(=O)O1.
What is the InChIKey of (2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one?
The InChIKey is HXPOEJHEWXNRQV-VIGJRRFGSA-N. The full InChI is InChI=1S/C16H28O3/c1-2-3-4-5-6-11-15-12-7-9-14(17)10-8-13-16(18)19-15/h7,9,14-15,17H,2-6,8,10-13H2,1H3/b9-7+/t14-,15-/m1/s1.
What are the key properties of (2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one?
(2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one has a molecular weight of 268.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4E,6S)-2-heptyl-6-hydroxy-2,3,6,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 46209992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).