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

C10H12O4 — CID 6917357

IUPAC(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C10H12O4/c1-2-3-5-6(4-11)8(13)10-9(14-10)7(5)12/h2-3,8-11,13H,4H2,1H3/b3-2+/t8-,9-,10+/m0/s1
InChIKeyLGPGKXQUEZSITB-YYYVYBELSA-N
MW196.20 g/mol
LogP-0.44
Rot. Bonds2

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

(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 6917357) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID6917357
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C10H12O4/c1-2-3-5-6(4-11)8(13)10-9(14-10)7(5)12/h2-3,8-11,13H,4H2,1H3/b3-2+/t8-,9-,10+/m0/s1
InChIKeyLGPGKXQUEZSITB-YYYVYBELSA-N
XLogP-0.44
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-0.44
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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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 6917357) is (1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is C/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2C1=O.
What is the InChIKey of (1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is LGPGKXQUEZSITB-YYYVYBELSA-N. The full InChI is InChI=1S/C10H12O4/c1-2-3-5-6(4-11)8(13)10-9(14-10)7(5)12/h2-3,8-11,13H,4H2,1H3/b3-2+/t8-,9-,10+/m0/s1.
What are the key properties of (1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 196.20 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 6917357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).