(5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one

C13H22O8 — CID 131729663

IUPAC(5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one
SMILESCCCCOC1=C(O)C(=O)O[C@]1(CC(O)CO)[C@@H](O)CO
InChIInChI=1S/C13H22O8/c1-2-3-4-20-11-10(18)12(19)21-13(11,9(17)7-15)5-8(16)6-14/h8-9,14-18H,2-7H2,1H3/t8?,9-,13+/m0/s1
InChIKeyJLKUBJRYNNFKEV-AAHVFUIXSA-N
MW306.31 g/mol
LogP-1.04
Rot. Bonds9

About (5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one

(5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one (PubChem CID 131729663) has the molecular formula C13H22O8 and a molecular weight of 306.31 g/mol. Its IUPAC name is (5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one.

Molecular Properties

Compound Name(5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one
PubChem CID131729663
Molecular FormulaC13H22O8
Molecular Weight306.31 g/mol
Exact Mass306.13
IUPAC Name(5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one
SMILESCCCCOC1=C(O)C(=O)O[C@]1(CC(O)CO)[C@@H](O)CO
InChIInChI=1S/C13H22O8/c1-2-3-4-20-11-10(18)12(19)21-13(11,9(17)7-15)5-8(16)6-14/h8-9,14-18H,2-7H2,1H3/t8?,9-,13+/m0/s1
InChIKeyJLKUBJRYNNFKEV-AAHVFUIXSA-N
XLogP-1.04
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one?
The IUPAC name of (5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one (CID 131729663) is (5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one.
What is the SMILES notation for (5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one?
The canonical SMILES for (5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one is CCCCOC1=C(O)C(=O)O[C@]1(CC(O)CO)[C@@H](O)CO.
What is the InChIKey of (5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one?
The InChIKey is JLKUBJRYNNFKEV-AAHVFUIXSA-N. The full InChI is InChI=1S/C13H22O8/c1-2-3-4-20-11-10(18)12(19)21-13(11,9(17)7-15)5-8(16)6-14/h8-9,14-18H,2-7H2,1H3/t8?,9-,13+/m0/s1.
What are the key properties of (5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one?
(5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one has a molecular weight of 306.31 g/mol, XLogP of -1.04, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-butoxy-5-[(1S)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropyl)-3-hydroxyfuran-2-one is sourced from PubChem (CID 131729663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).