(1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C14H20O4 — CID 11414080

IUPAC(1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCCCCC/C=C/C1=C(CO)C(=O)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C14H20O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h6-7,11,13-16H,2-5,8H2,1H3/b7-6+/t11-,13+,14-/m1/s1
InChIKeyGTZSDAILXWXHGN-DJQXRDKKSA-N
MW252.31 g/mol
LogP1.12
Rot. Bonds6

About (1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 11414080) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID11414080
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCCCCC/C=C/C1=C(CO)C(=O)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C14H20O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h6-7,11,13-16H,2-5,8H2,1H3/b7-6+/t11-,13+,14-/m1/s1
InChIKeyGTZSDAILXWXHGN-DJQXRDKKSA-N
XLogP1.12
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Isoepoxydon
CID 331736
Parasitenone
CID 636767
(E)-4-[(1R,5S,6R)-3-[(E)-hept-1-enyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 637206
Ambuic Acid
CID 11152290
Panepoxydone
CID 11148494
Epoxydon
CID 72629
(1S,2R,6S)-2-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-5-one
CID 73055
(1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 6917396
(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10464548
(E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25195250
(E)-4-[(1R,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25207985
(E)-4-[(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-3-[(E)-5-oxohept-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25209872

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 11414080) is (1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is CCCCC/C=C/C1=C(CO)C(=O)[C@H]2O[C@H]2[C@@H]1O.
What is the InChIKey of (1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is GTZSDAILXWXHGN-DJQXRDKKSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h6-7,11,13-16H,2-5,8H2,1H3/b7-6+/t11-,13+,14-/m1/s1.
What are the key properties of (1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 252.31 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-4-[(E)-hept-1-enyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 11414080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).