[(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate

C12H16O5 — CID 163018705

IUPAC[(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate
SMILESCOc1cc([C@H](C)[C@H](C)OC(C)=O)oc(=O)c1
InChIInChI=1S/C12H16O5/c1-7(8(2)16-9(3)13)11-5-10(15-4)6-12(14)17-11/h5-8H,1-4H3/t7-,8+/m1/s1
InChIKeyRKOIRCBYNVPQOO-SFYZADRCSA-N
MW240.25 g/mol
LogP1.70
Rot. Bonds4

About [(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate

[(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate (PubChem CID 163018705) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate
PubChem CID163018705
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate
SMILESCOc1cc([C@H](C)[C@H](C)OC(C)=O)oc(=O)c1
InChIInChI=1S/C12H16O5/c1-7(8(2)16-9(3)13)11-5-10(15-4)6-12(14)17-11/h5-8H,1-4H3/t7-,8+/m1/s1
InChIKeyRKOIRCBYNVPQOO-SFYZADRCSA-N
XLogP1.70
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-Dihydro-4-methoxy-6-methyl-2H-pyran-2-one
CID 229844
Kava
CID 5281052
(E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid
CID 44566950
Placidene C
CID 11481458
(2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid
CID 44566949
Chlamydospordiol
CID 190904
(2S,3S)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-3-methyl-2,3-dihydropyran-6-one
CID 137650531
4-Methyl-6-isobutyl-2-pyranone
CID 6429146
Pyrenocine J
CID 76312966
Fusarilactone A
CID 139585322
Germicidin M
CID 146684237
Germicidin N
CID 146684238

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate?
The IUPAC name of [(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate (CID 163018705) is [(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate.
What is the SMILES notation for [(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate?
The canonical SMILES for [(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate is COc1cc([C@H](C)[C@H](C)OC(C)=O)oc(=O)c1.
What is the InChIKey of [(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate?
The InChIKey is RKOIRCBYNVPQOO-SFYZADRCSA-N. The full InChI is InChI=1S/C12H16O5/c1-7(8(2)16-9(3)13)11-5-10(15-4)6-12(14)17-11/h5-8H,1-4H3/t7-,8+/m1/s1.
What are the key properties of [(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate?
[(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate has a molecular weight of 240.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate is sourced from PubChem (CID 163018705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).