(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione

C12H20O8 — CID 90799333

IUPAC(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione
SMILESCCC(C)(O)CC(O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C12H20O8/c1-3-12(2,18)4-7(15)19-10-8(16)11(17)20-9(10)6(14)5-13/h6-7,9-10,13-15,18H,3-5H2,1-2H3/t6-,7?,9+,10?,12?/m0/s1
InChIKeyCTHFFZUVMZBERW-DZTKANMZSA-N
MW292.28 g/mol
LogP-1.91
Rot. Bonds7

About (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione

(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione (PubChem CID 90799333) has the molecular formula C12H20O8 and a molecular weight of 292.28 g/mol. Its IUPAC name is (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione.

Molecular Properties

Compound Name(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione
PubChem CID90799333
Molecular FormulaC12H20O8
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione
SMILESCCC(C)(O)CC(O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C12H20O8/c1-3-12(2,18)4-7(15)19-10-8(16)11(17)20-9(10)6(14)5-13/h6-7,9-10,13-15,18H,3-5H2,1-2H3/t6-,7?,9+,10?,12?/m0/s1
InChIKeyCTHFFZUVMZBERW-DZTKANMZSA-N
XLogP-1.91
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione?
The IUPAC name of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione (CID 90799333) is (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione.
What is the SMILES notation for (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione?
The canonical SMILES for (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione is CCC(C)(O)CC(O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione?
The InChIKey is CTHFFZUVMZBERW-DZTKANMZSA-N. The full InChI is InChI=1S/C12H20O8/c1-3-12(2,18)4-7(15)19-10-8(16)11(17)20-9(10)6(14)5-13/h6-7,9-10,13-15,18H,3-5H2,1-2H3/t6-,7?,9+,10?,12?/m0/s1.
What are the key properties of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione?
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione has a molecular weight of 292.28 g/mol, XLogP of -1.91, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione is sourced from PubChem (CID 90799333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).