(4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one

C12H12O4 — CID 132597033

IUPAC(4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one
SMILESCC(=O)C1=C(C)OC(=O)C[C@@H]1c1ccco1
InChIInChI=1S/C12H12O4/c1-7(13)12-8(2)16-11(14)6-9(12)10-4-3-5-15-10/h3-5,9H,6H2,1-2H3/t9-/m1/s1
InChIKeyIYRSPSOQFMFJTL-SECBINFHSA-N
MW220.22 g/mol
LogP2.17
Rot. Bonds2

About (4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one

(4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one (PubChem CID 132597033) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name(4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one
PubChem CID132597033
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one
SMILESCC(=O)C1=C(C)OC(=O)C[C@@H]1c1ccco1
InChIInChI=1S/C12H12O4/c1-7(13)12-8(2)16-11(14)6-9(12)10-4-3-5-15-10/h3-5,9H,6H2,1-2H3/t9-/m1/s1
InChIKeyIYRSPSOQFMFJTL-SECBINFHSA-N
XLogP2.17
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 698512
1-[4-amino-5-(furan-2-yl)-7-methyl-5H-pyrano[2,3-d]pyrimidin-6-yl]ethanone
CID 5158801
8-(furan-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
CID 91638443
(6R)-5-acetyl-3-ethyl-6-(furan-2-yl)-4-methyl-1,6-dihydropyrimidin-2-one
CID 16759650
5-(furan-2-yl)-2-propan-2-ylideneoxolan-3-one
CID 23250320
2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione
CID 52950845
1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 124500835
4-(furan-2-yl)-5-phenyloxolan-2-one
CID 144706049
ethyl 5-acetyl-4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 102176360
methyl 3-(furan-2-yl)-2-methyl-1,4-dioxane-2-carboxylate
CID 15437551
2-[(1R)-5-methyl-2-nitrocyclohexa-2,4-dien-1-yl]furan
CID 125484491
3-[(E)-1-(furan-2-yl)prop-1-en-2-yl]oxolane-2,5-dione
CID 178197435

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one?
The IUPAC name of (4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one (CID 132597033) is (4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one.
What is the SMILES notation for (4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one?
The canonical SMILES for (4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one is CC(=O)C1=C(C)OC(=O)C[C@@H]1c1ccco1.
What is the InChIKey of (4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one?
The InChIKey is IYRSPSOQFMFJTL-SECBINFHSA-N. The full InChI is InChI=1S/C12H12O4/c1-7(13)12-8(2)16-11(14)6-9(12)10-4-3-5-15-10/h3-5,9H,6H2,1-2H3/t9-/m1/s1.
What are the key properties of (4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one?
(4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one has a molecular weight of 220.22 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-4-(furan-2-yl)-6-methyl-3,4-dihydropyran-2-one is sourced from PubChem (CID 132597033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).