(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione

C12H18O8 — CID 91363603

IUPAC(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione
SMILESC=CCOCC(O)COC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C12H18O8/c1-2-3-18-5-7(14)6-19-11-9(16)12(17)20-10(11)8(15)4-13/h2,7-8,10-11,13-15H,1,3-6H2/t7?,8-,10+,11?/m0/s1
InChIKeyJVLMAMJTKKVRGU-JFULTNBISA-N
MW290.27 g/mol
LogP-2.22
Rot. Bonds9

About (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione

(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione (PubChem CID 91363603) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione.

Molecular Properties

Compound Name(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione
PubChem CID91363603
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione
SMILESC=CCOCC(O)COC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C12H18O8/c1-2-3-18-5-7(14)6-19-11-9(16)12(17)20-10(11)8(15)4-13/h2,7-8,10-11,13-15H,1,3-6H2/t7?,8-,10+,11?/m0/s1
InChIKeyJVLMAMJTKKVRGU-JFULTNBISA-N
XLogP-2.22
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-2.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-ethenoxy-2-hydroxypropoxy)oxolane-2,3-dione
CID 91387421
5-(1,2-dihydroxyethyl)-4-(3-ethoxy-2-hydroxypropoxy)oxolane-2,3-dione
CID 123865037
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione
CID 91383268
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-silyloxyoxolane-2,3-dione
CID 123360045
bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate
CID 54319109
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihydroxypropyl hydrogen phosphate
CID 90972691
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate
CID 54208151
[(2R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] (2R,3R)-2,3,4-trihydroxybutanoate
CID 54419445
3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propane-1,2-diol
CID 54120900
methane;3-prop-2-enoxypropane-1,2-diol
CID 174709121
2-(2-hydroxy-3-prop-2-enoxypropoxy)propane-1,3-diol
CID 129166429
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione
CID 90799333

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione?
The IUPAC name of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione (CID 91363603) is (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione.
What is the SMILES notation for (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione?
The canonical SMILES for (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione is C=CCOCC(O)COC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione?
The InChIKey is JVLMAMJTKKVRGU-JFULTNBISA-N. The full InChI is InChI=1S/C12H18O8/c1-2-3-18-5-7(14)6-19-11-9(16)12(17)20-10(11)8(15)4-13/h2,7-8,10-11,13-15H,1,3-6H2/t7?,8-,10+,11?/m0/s1.
What are the key properties of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione?
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione has a molecular weight of 290.27 g/mol, XLogP of -2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione is sourced from PubChem (CID 91363603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).