(3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid

C13H14O5 — CID 138595226

IUPAC(3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid
SMILESO=C(O)[C@]1(C/C=C/c2ccco2)CCCOC1=O
InChIInChI=1S/C13H14O5/c14-11(15)13(7-3-9-18-12(13)16)6-1-4-10-5-2-8-17-10/h1-2,4-5,8H,3,6-7,9H2,(H,14,15)/b4-1+/t13-/m0/s1
InChIKeyYLXBOWNXIULZJR-HJFNVNOESA-N
MW250.25 g/mol
LogP2.09
Rot. Bonds4

About (3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid

(3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid (PubChem CID 138595226) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid
PubChem CID138595226
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid
SMILESO=C(O)[C@]1(C/C=C/c2ccco2)CCCOC1=O
InChIInChI=1S/C13H14O5/c14-11(15)13(7-3-9-18-12(13)16)6-1-4-10-5-2-8-17-10/h1-2,4-5,8H,3,6-7,9H2,(H,14,15)/b4-1+/t13-/m0/s1
InChIKeyYLXBOWNXIULZJR-HJFNVNOESA-N
XLogP2.09
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate
CID 138616018
[1-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]cyclopropyl]methanol
CID 115866152
3-(furan-2-yl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945736
(E)-3-(furan-2-yl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 62517867
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
[2-[2-(furan-2-yl)ethenyl]oxolan-2-yl] acetate
CID 70468933
3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one
CID 103343694
9-(furan-2-yl)non-8-enoic acid
CID 54107974
2-(3-chloroprop-1-enyl)furan
CID 54215427
1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 76986393
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 139256760
tert-butyl (E)-4-(furan-2-yl)but-3-enoate
CID 102382884

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid?
The IUPAC name of (3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid (CID 138595226) is (3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid.
What is the SMILES notation for (3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid?
The canonical SMILES for (3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid is O=C(O)[C@]1(C/C=C/c2ccco2)CCCOC1=O.
What is the InChIKey of (3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid?
The InChIKey is YLXBOWNXIULZJR-HJFNVNOESA-N. The full InChI is InChI=1S/C13H14O5/c14-11(15)13(7-3-9-18-12(13)16)6-1-4-10-5-2-8-17-10/h1-2,4-5,8H,3,6-7,9H2,(H,14,15)/b4-1+/t13-/m0/s1.
What are the key properties of (3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid?
(3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-3-(furan-2-yl)prop-2-enyl]-2-oxooxane-3-carboxylic acid is sourced from PubChem (CID 138595226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).