(2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

C8H10O4 — CID 101378286

IUPAC(2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
SMILESCC(=O)[C@H]1C[C@H]2CC(=O)O[C@H]2O1
InChIInChI=1S/C8H10O4/c1-4(9)6-2-5-3-7(10)12-8(5)11-6/h5-6,8H,2-3H2,1H3/t5-,6+,8+/m0/s1
InChIKeyMTVNKZYSSSOQJV-SHYZEUOFSA-N
MW170.16 g/mol
LogP0.25
Rot. Bonds1

About (2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

(2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (PubChem CID 101378286) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.

Molecular Properties

Compound Name(2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
PubChem CID101378286
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
SMILESCC(=O)[C@H]1C[C@H]2CC(=O)O[C@H]2O1
InChIInChI=1S/C8H10O4/c1-4(9)6-2-5-3-7(10)12-8(5)11-6/h5-6,8H,2-3H2,1H3/t5-,6+,8+/m0/s1
InChIKeyMTVNKZYSSSOQJV-SHYZEUOFSA-N
XLogP0.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one with MolForge

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Related Compounds

(2R,3aS,6aR)-2-decyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10587987
(3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10822437
(3aS,6aR)-2-decyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 76312389
(2R,3R,3aR,6aR)-2,3-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10964748
5-t-Butyltetrahydro-furo[2,3-b]furan-2(3h)-one
CID 12624888
(3aR,6aS)-5,5-diethyl-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-2-one
CID 134857963
ethyl (3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate
CID 56851489
2-decyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 85196334
ethyl (3aS,5S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxylate
CID 101554964
methyl 2-[(5R)-2-methyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate
CID 143329169
Ethyl 2-(2-methoxy-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-5-yl)acetate
CID 145638691
[(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate
CID 10402427

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The IUPAC name of (2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (CID 101378286) is (2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.
What is the SMILES notation for (2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The canonical SMILES for (2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is CC(=O)[C@H]1C[C@H]2CC(=O)O[C@H]2O1.
What is the InChIKey of (2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The InChIKey is MTVNKZYSSSOQJV-SHYZEUOFSA-N. The full InChI is InChI=1S/C8H10O4/c1-4(9)6-2-5-3-7(10)12-8(5)11-6/h5-6,8H,2-3H2,1H3/t5-,6+,8+/m0/s1.
What are the key properties of (2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
(2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one has a molecular weight of 170.16 g/mol, XLogP of 0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is sourced from PubChem (CID 101378286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).