(3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one

C11H16O4 — CID 11367838

IUPAC(3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one
SMILESC/C=C/C=C/[C@@H](O)[C@@H]1C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C11H16O4/c1-3-4-5-6-8(12)9-10(13)7(2)15-11(9)14/h3-10,12-13H,1-2H3/b4-3+,6-5+/t7-,8+,9-,10+/m0/s1
InChIKeyOHCWVMYPRKEIQI-SWPMLGONSA-N
MW212.24 g/mol
LogP0.40
Rot. Bonds3

About (3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one

(3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one (PubChem CID 11367838) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one
PubChem CID11367838
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one
SMILESC/C=C/C=C/[C@@H](O)[C@@H]1C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C11H16O4/c1-3-4-5-6-8(12)9-10(13)7(2)15-11(9)14/h3-10,12-13H,1-2H3/b4-3+,6-5+/t7-,8+,9-,10+/m0/s1
InChIKeyOHCWVMYPRKEIQI-SWPMLGONSA-N
XLogP0.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one?
The IUPAC name of (3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one (CID 11367838) is (3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one?
The canonical SMILES for (3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one is C/C=C/C=C/[C@@H](O)[C@@H]1C(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one?
The InChIKey is OHCWVMYPRKEIQI-SWPMLGONSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-5-6-8(12)9-10(13)7(2)15-11(9)14/h3-10,12-13H,1-2H3/b4-3+,6-5+/t7-,8+,9-,10+/m0/s1.
What are the key properties of (3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one?
(3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one has a molecular weight of 212.24 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-hydroxy-3-[(1R,2E,4E)-1-hydroxyhexa-2,4-dienyl]-5-methyloxolan-2-one is sourced from PubChem (CID 11367838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).