(2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one

C13H18O3 — CID 134895370

IUPAC(2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one
SMILESC=C(C)/C=C(\C)[C@H]1OC(=O)C(C)=C(O)[C@@H]1C
InChIInChI=1S/C13H18O3/c1-7(2)6-8(3)12-9(4)11(14)10(5)13(15)16-12/h6,9,12,14H,1H2,2-5H3/b8-6+/t9-,12+/m0/s1
InChIKeyUOIVXHGUUMGJRZ-QSLLUVDFSA-N
MW222.28 g/mol
LogP2.90
Rot. Bonds2

About (2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one

(2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one (PubChem CID 134895370) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one
PubChem CID134895370
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one
SMILESC=C(C)/C=C(\C)[C@H]1OC(=O)C(C)=C(O)[C@@H]1C
InChIInChI=1S/C13H18O3/c1-7(2)6-8(3)12-9(4)11(14)10(5)13(15)16-12/h6,9,12,14H,1H2,2-5H3/b8-6+/t9-,12+/m0/s1
InChIKeyUOIVXHGUUMGJRZ-QSLLUVDFSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 190904
ACRL Toxin II
CID 131751033
4-Hydroxy-5-methyl-6-pentan-2-ylpyran-2-one
CID 54738021
Salinipyrone A
CID 54733173
Neovasinin
CID 54685134
Aurantiacone
CID 54686940
Germicidin M
CID 146684237
Germicidin N
CID 146684238
4-hydroxy-6-[(1E,3S,5E,7E,9S,10S,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-3,5-dimethylpyran-2-one
CID 168276684
Pestalotiopyrone E
CID 52920587
ACRL Toxin II A
CID 54724811
Salinipyrone B
CID 54749148

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one (CID 134895370) is (2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one is C=C(C)/C=C(\C)[C@H]1OC(=O)C(C)=C(O)[C@@H]1C.
What is the InChIKey of (2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one?
The InChIKey is UOIVXHGUUMGJRZ-QSLLUVDFSA-N. The full InChI is InChI=1S/C13H18O3/c1-7(2)6-8(3)12-9(4)11(14)10(5)13(15)16-12/h6,9,12,14H,1H2,2-5H3/b8-6+/t9-,12+/m0/s1.
What are the key properties of (2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one?
(2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one has a molecular weight of 222.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-hydroxy-3,5-dimethyl-2-[(2E)-4-methylpenta-2,4-dien-2-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 134895370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).