(2-oxocyclohepta[b]furan-3-yl)methyl acetate

C12H10O4 — CID 132822018

IUPAC(2-oxocyclohepta[b]furan-3-yl)methyl acetate
SMILESCC(=O)OCc1c2cccccc-2oc1=O
InChIInChI=1S/C12H10O4/c1-8(13)15-7-10-9-5-3-2-4-6-11(9)16-12(10)14/h2-6H,7H2,1H3
InChIKeyZAQKTLGIBBDCOJ-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.81
Rot. Bonds2

About (2-oxocyclohepta[b]furan-3-yl)methyl acetate

(2-oxocyclohepta[b]furan-3-yl)methyl acetate (PubChem CID 132822018) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is (2-oxocyclohepta[b]furan-3-yl)methyl acetate.

Molecular Properties

Compound Name(2-oxocyclohepta[b]furan-3-yl)methyl acetate
PubChem CID132822018
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name(2-oxocyclohepta[b]furan-3-yl)methyl acetate
SMILESCC(=O)OCc1c2cccccc-2oc1=O
InChIInChI=1S/C12H10O4/c1-8(13)15-7-10-9-5-3-2-4-6-11(9)16-12(10)14/h2-6H,7H2,1H3
InChIKeyZAQKTLGIBBDCOJ-UHFFFAOYSA-N
XLogP1.81
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Lettucenin A
CID 178999
3-(Methoxycarbonyl)-2H-cyclohepta[b]furan-2-one
CID 10081616
methyl (E)-3-[3,5-bis(acetyloxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate
CID 137633256
3-acetyl-2H-cyclohepta[b]furan-2-one
CID 5324003
Cladobotrin II
CID 10058877
4-Methoxy-5-methyl-6-oxo-2-prop-1-enylpyran-3-carbaldehyde
CID 85106894
Ethyl 2-oxo-2H-cyclohepta[b]furan-3-carboxylate
CID 589812
ethyl 4-methyl-2-oxo-2H-pyran-6-acetate
CID 21149526
2H-Pyran-5-carboxylic acid, 4-methoxy-6-methyl-2-oxo-, methyl ester
CID 540084
Dadiixpqssqfmz-uhfffaoysa-
CID 10421521
Ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate
CID 10542827
3-Methyl-cyclohepta[b]furan-2-one
CID 12868284

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohepta[b]furan-3-yl)methyl acetate?
The IUPAC name of (2-oxocyclohepta[b]furan-3-yl)methyl acetate (CID 132822018) is (2-oxocyclohepta[b]furan-3-yl)methyl acetate.
What is the SMILES notation for (2-oxocyclohepta[b]furan-3-yl)methyl acetate?
The canonical SMILES for (2-oxocyclohepta[b]furan-3-yl)methyl acetate is CC(=O)OCc1c2cccccc-2oc1=O.
What is the InChIKey of (2-oxocyclohepta[b]furan-3-yl)methyl acetate?
The InChIKey is ZAQKTLGIBBDCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-8(13)15-7-10-9-5-3-2-4-6-11(9)16-12(10)14/h2-6H,7H2,1H3.
What are the key properties of (2-oxocyclohepta[b]furan-3-yl)methyl acetate?
(2-oxocyclohepta[b]furan-3-yl)methyl acetate has a molecular weight of 218.21 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohepta[b]furan-3-yl)methyl acetate is sourced from PubChem (CID 132822018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).