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

C11H14O4 — CID 10375820

IUPAC(1R,5S,6R)-3-[(E)-but-2-en-2-yl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC/C=C(\C)C1=C(CO)[C@H](O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C11H14O4/c1-3-5(2)7-6(4-12)8(13)10-11(15-10)9(7)14/h3,8,10-13H,4H2,1-2H3/b5-3+/t8-,10+,11-/m0/s1
InChIKeyKXIKDXSMKCFEQK-YLQJLPCGSA-N
MW210.23 g/mol
LogP-0.05
Rot. Bonds2

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

(1R,5S,6R)-3-[(E)-but-2-en-2-yl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 10375820) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (1R,5S,6R)-3-[(E)-but-2-en-2-yl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5S,6R)-3-[(E)-but-2-en-2-yl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID10375820
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(1R,5S,6R)-3-[(E)-but-2-en-2-yl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC/C=C(\C)C1=C(CO)[C@H](O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C11H14O4/c1-3-5(2)7-6(4-12)8(13)10-11(15-10)9(7)14/h3,8,10-13H,4H2,1-2H3/b5-3+/t8-,10+,11-/m0/s1
InChIKeyKXIKDXSMKCFEQK-YLQJLPCGSA-N
XLogP-0.05
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(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
Epoxydon
CID 72629
7-Oxabicyclo(4.1.0)hept-3-en-2-one, 5-hydroxy-3-methyl-, (1R,5S,6R)-
CID 155055
(1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10057579
(1S,2R,6S)-2-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-5-one
CID 73055
(1s,5r,6s)-4-[(1e)-1-Hepten-1-yl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11414080

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-3-[(E)-but-2-en-2-yl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5S,6R)-3-[(E)-but-2-en-2-yl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 10375820) is (1R,5S,6R)-3-[(E)-but-2-en-2-yl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5S,6R)-3-[(E)-but-2-en-2-yl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5S,6R)-3-[(E)-but-2-en-2-yl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is C/C=C(\C)C1=C(CO)[C@H](O)[C@H]2O[C@H]2C1=O.
What is the InChIKey of (1R,5S,6R)-3-[(E)-but-2-en-2-yl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is KXIKDXSMKCFEQK-YLQJLPCGSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-5(2)7-6(4-12)8(13)10-11(15-10)9(7)14/h3,8,10-13H,4H2,1-2H3/b5-3+/t8-,10+,11-/m0/s1.
What are the key properties of (1R,5S,6R)-3-[(E)-but-2-en-2-yl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5S,6R)-3-[(E)-but-2-en-2-yl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 210.23 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-3-[(E)-but-2-en-2-yl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 10375820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).