(3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione

C12H14O4 — CID 10082259

IUPAC(3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione
SMILESCC1(C)O[C@@H]2OC3=C(C(=O)CCC3)[C@@H]2C1=O
InChIInChI=1S/C12H14O4/c1-12(2)10(14)9-8-6(13)4-3-5-7(8)15-11(9)16-12/h9,11H,3-5H2,1-2H3/t9-,11+/m1/s1
InChIKeyITJWNDQOKOAXSH-KOLCDFICSA-N
MW222.24 g/mol
LogP1.34
Rot. Bonds

About (3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione

(3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione (PubChem CID 10082259) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione.

Molecular Properties

Compound Name(3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione
PubChem CID10082259
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione
SMILESCC1(C)O[C@@H]2OC3=C(C(=O)CCC3)[C@@H]2C1=O
InChIInChI=1S/C12H14O4/c1-12(2)10(14)9-8-6(13)4-3-5-7(8)15-11(9)16-12/h9,11H,3-5H2,1-2H3/t9-,11+/m1/s1
InChIKeyITJWNDQOKOAXSH-KOLCDFICSA-N
XLogP1.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione with MolForge

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Related Compounds

CID 10954121
CID 10954121
CID 10988315
CID 10988315
CID 11073988
CID 11073988
CID 15698993
CID 15698993

Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione?
The IUPAC name of (3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione (CID 10082259) is (3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione.
What is the SMILES notation for (3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione?
The canonical SMILES for (3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione is CC1(C)O[C@@H]2OC3=C(C(=O)CCC3)[C@@H]2C1=O.
What is the InChIKey of (3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione?
The InChIKey is ITJWNDQOKOAXSH-KOLCDFICSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(2)10(14)9-8-6(13)4-3-5-7(8)15-11(9)16-12/h9,11H,3-5H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of (3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione?
(3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione has a molecular weight of 222.24 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-2,2-dimethyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-1,8-dione is sourced from PubChem (CID 10082259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).