[(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate

C17H18O6 — CID 6442571

IUPAC[(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate
SMILESCOC1=CC(=O)O[C@](/C=C/c2ccccc2)(OC)[C@H]1OC(C)=O
InChIInChI=1S/C17H18O6/c1-12(18)22-16-14(20-2)11-15(19)23-17(16,21-3)10-9-13-7-5-4-6-8-13/h4-11,16H,1-3H3/b10-9+/t16-,17-/m0/s1
InChIKeyREYHFHICSRTQSJ-RJCHQFKYSA-N
MW318.33 g/mol
LogP2.06
Rot. Bonds5

About [(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate

[(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate (PubChem CID 6442571) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is [(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate
PubChem CID6442571
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name[(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate
SMILESCOC1=CC(=O)O[C@](/C=C/c2ccccc2)(OC)[C@H]1OC(C)=O
InChIInChI=1S/C17H18O6/c1-12(18)22-16-14(20-2)11-15(19)23-17(16,21-3)10-9-13-7-5-4-6-8-13/h4-11,16H,1-3H3/b10-9+/t16-,17-/m0/s1
InChIKeyREYHFHICSRTQSJ-RJCHQFKYSA-N
XLogP2.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(+)-Kavain
CID 5281565
Dihydrokavain
CID 10220256
Desmethoxyyangonin
CID 5273621
Marindinin
CID 98356
Kawain, (+-)-
CID 5369129
(5S,6S)-5,6-Dihydro-5-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]-2H-pyran-2-one
CID 23757115
Asnipyrone A
CID 53483955
Asnipyrone B
CID 56679815
(-)-Kawain
CID 16048558
Nigerapyrone F
CID 53493848
Nigerapyrone G
CID 53493849
Nigerapyrone H
CID 53493850

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate?
The IUPAC name of [(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate (CID 6442571) is [(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate is COC1=CC(=O)O[C@](/C=C/c2ccccc2)(OC)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate?
The InChIKey is REYHFHICSRTQSJ-RJCHQFKYSA-N. The full InChI is InChI=1S/C17H18O6/c1-12(18)22-16-14(20-2)11-15(19)23-17(16,21-3)10-9-13-7-5-4-6-8-13/h4-11,16H,1-3H3/b10-9+/t16-,17-/m0/s1.
What are the key properties of [(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate?
[(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate has a molecular weight of 318.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate is sourced from PubChem (CID 6442571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).