3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one

C11H16O5 — CID 10633092

IUPAC3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one
SMILESC/C=C/C=C/C(O)C1(O)C(=O)OCC1CO
InChIInChI=1S/C11H16O5/c1-2-3-4-5-9(13)11(15)8(6-12)7-16-10(11)14/h2-5,8-9,12-13,15H,6-7H2,1H3/b3-2+,5-4+
InChIKeyDJRFNTBRRNZMSP-MQQKCMAXSA-N
MW228.24 g/mol
LogP-0.62
Rot. Bonds4

About 3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one

3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one (PubChem CID 10633092) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one
PubChem CID10633092
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one
SMILESC/C=C/C=C/C(O)C1(O)C(=O)OCC1CO
InChIInChI=1S/C11H16O5/c1-2-3-4-5-9(13)11(15)8(6-12)7-16-10(11)14/h2-5,8-9,12-13,15H,6-7H2,1H3/b3-2+,5-4+
InChIKeyDJRFNTBRRNZMSP-MQQKCMAXSA-N
XLogP-0.62
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one?
The IUPAC name of 3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one (CID 10633092) is 3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for 3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for 3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one is C/C=C/C=C/C(O)C1(O)C(=O)OCC1CO.
What is the InChIKey of 3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one?
The InChIKey is DJRFNTBRRNZMSP-MQQKCMAXSA-N. The full InChI is InChI=1S/C11H16O5/c1-2-3-4-5-9(13)11(15)8(6-12)7-16-10(11)14/h2-5,8-9,12-13,15H,6-7H2,1H3/b3-2+,5-4+.
What are the key properties of 3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one?
3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one has a molecular weight of 228.24 g/mol, XLogP of -0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dienyl]-4-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 10633092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).