(3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one

C12H12O4 — CID 10966037

IUPAC(3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1OCC=C1[C@H]1CCC=C2C(=O)OC[C@H]21
InChIInChI=1S/C12H12O4/c13-11-9(4-5-15-11)7-2-1-3-8-10(7)6-16-12(8)14/h3-4,7,10H,1-2,5-6H2/t7-,10+/m1/s1
InChIKeyAPEPCFIVJSRFRT-XCBNKYQSSA-N
MW220.22 g/mol
LogP0.98
Rot. Bonds1

About (3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one

(3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 10966037) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
PubChem CID10966037
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1OCC=C1[C@H]1CCC=C2C(=O)OC[C@H]21
InChIInChI=1S/C12H12O4/c13-11-9(4-5-15-11)7-2-1-3-8-10(7)6-16-12(8)14/h3-4,7,10H,1-2,5-6H2/t7-,10+/m1/s1
InChIKeyAPEPCFIVJSRFRT-XCBNKYQSSA-N
XLogP0.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

Cembratetraene-16,2:19,6-diolide
CID 23815258
3,7,11,15(17)-Cembratetraene-16,2:19,6-diolide
CID 6451060
Ovatodiolide
CID 38347030
3a,4,5,6-Tetrahydro-2-benzofuran-1,3-dione
CID 13321638
3,12-Dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-dione
CID 291178
(1S,3E,5S,9S,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-dione
CID 38347018
(1S,3Z,5R,9S,12Z)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-dione
CID 101821136
Vibralactone Z3
CID 146684363
Differolide
CID 196611
Methyl-5,6-dihydro-4h-isobenzofuran-1,3-dione
CID 54116534
methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate
CID 639166
Tetrahydrophthalide
CID 11018934

Frequently Asked Questions

What is the IUPAC name of (3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (CID 10966037) is (3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is O=C1OCC=C1[C@H]1CCC=C2C(=O)OC[C@H]21.
What is the InChIKey of (3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is APEPCFIVJSRFRT-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H12O4/c13-11-9(4-5-15-11)7-2-1-3-8-10(7)6-16-12(8)14/h3-4,7,10H,1-2,5-6H2/t7-,10+/m1/s1.
What are the key properties of (3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
(3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 220.22 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 10966037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).