(3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one

C13H16O4 — CID 122219531

IUPAC(3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one
SMILESC/C=C/C=C/C=C/C(=O)[C@@]1(O)C(=O)OC[C@H]1C
InChIInChI=1S/C13H16O4/c1-3-4-5-6-7-8-11(14)13(16)10(2)9-17-12(13)15/h3-8,10,16H,9H2,1-2H3/b4-3+,6-5+,8-7+/t10-,13-/m1/s1
InChIKeyRWASPUYSBCKZER-MBLDBABXSA-N
MW236.27 g/mol
LogP1.17
Rot. Bonds4

About (3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one

(3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one (PubChem CID 122219531) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one
PubChem CID122219531
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one
SMILESC/C=C/C=C/C=C/C(=O)[C@@]1(O)C(=O)OC[C@H]1C
InChIInChI=1S/C13H16O4/c1-3-4-5-6-7-8-11(14)13(16)10(2)9-17-12(13)15/h3-8,10,16H,9H2,1-2H3/b4-3+,6-5+,8-7+/t10-,13-/m1/s1
InChIKeyRWASPUYSBCKZER-MBLDBABXSA-N
XLogP1.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one?
The IUPAC name of (3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one (CID 122219531) is (3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one.
What is the SMILES notation for (3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one?
The canonical SMILES for (3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one is C/C=C/C=C/C=C/C(=O)[C@@]1(O)C(=O)OC[C@H]1C.
What is the InChIKey of (3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one?
The InChIKey is RWASPUYSBCKZER-MBLDBABXSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-4-5-6-7-8-11(14)13(16)10(2)9-17-12(13)15/h3-8,10,16H,9H2,1-2H3/b4-3+,6-5+,8-7+/t10-,13-/m1/s1.
What are the key properties of (3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one?
(3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one has a molecular weight of 236.27 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-hydroxy-4-methyl-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one is sourced from PubChem (CID 122219531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).