(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one

C13H20O7 — CID 168860286

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one
SMILESC=CCOC1=C(OCC(C)(C)O)[C@@H]([C@@H](O)CO)OC1=O
InChIInChI=1S/C13H20O7/c1-4-5-18-11-10(19-7-13(2,3)17)9(8(15)6-14)20-12(11)16/h4,8-9,14-15,17H,1,5-7H2,2-3H3/t8-,9+/m0/s1
InChIKeyXAGYZEFYWRINCF-DTWKUNHWSA-N
MW288.30 g/mol
LogP-0.53
Rot. Bonds8

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one (PubChem CID 168860286) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one
PubChem CID168860286
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one
SMILESC=CCOC1=C(OCC(C)(C)O)[C@@H]([C@@H](O)CO)OC1=O
InChIInChI=1S/C13H20O7/c1-4-5-18-11-10(19-7-13(2,3)17)9(8(15)6-14)20-12(11)16/h4,8-9,14-15,17H,1,5-7H2,2-3H3/t8-,9+/m0/s1
InChIKeyXAGYZEFYWRINCF-DTWKUNHWSA-N
XLogP-0.53
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-methoxy-3-prop-2-enoxy-2H-furan-5-one
CID 10585525
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxybutoxy)-4-(2-hydroxy-2-methylpropoxy)-2H-furan-5-one
CID 171636497
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate
CID 176551611
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate
CID 141231126
[(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 178181870
[(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 178181861
[(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 178181872
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one
CID 140562720
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one
CID 171063088
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-hydroxy-2H-furan-5-one
CID 66655329
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one
CID 67267014
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] formate
CID 118281516

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one (CID 168860286) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one is C=CCOC1=C(OCC(C)(C)O)[C@@H]([C@@H](O)CO)OC1=O.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one?
The InChIKey is XAGYZEFYWRINCF-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H20O7/c1-4-5-18-11-10(19-7-13(2,3)17)9(8(15)6-14)20-12(11)16/h4,8-9,14-15,17H,1,5-7H2,2-3H3/t8-,9+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one has a molecular weight of 288.30 g/mol, XLogP of -0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one is sourced from PubChem (CID 168860286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).