(3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione

C8H8O3 — CID 102079917

IUPAC(3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
SMILESCC1=C[C@H]2C(=O)OC(=O)[C@H]2C1
InChIInChI=1S/C8H8O3/c1-4-2-5-6(3-4)8(10)11-7(5)9/h2,5-6H,3H2,1H3/t5-,6+/m1/s1
InChIKeyIRJCRTYSVMMGKH-RITPCOANSA-N
MW152.15 g/mol
LogP0.65
Rot. Bonds

About (3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione

(3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione (PubChem CID 102079917) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
PubChem CID102079917
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
SMILESCC1=C[C@H]2C(=O)OC(=O)[C@H]2C1
InChIInChI=1S/C8H8O3/c1-4-2-5-6(3-4)8(10)11-7(5)9/h2,5-6H,3H2,1H3/t5-,6+/m1/s1
InChIKeyIRJCRTYSVMMGKH-RITPCOANSA-N
XLogP0.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-
CID 98496
Trans-eldanolide
CID 11008321
(2-Methyl-2-propenyl)succinic Anhydride
CID 225375
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-4-(3-methyl-2-buten-1-yl)-
CID 85572
3,4-Dimethyl-6-(2-methyl-1-propenyl)-4-cyclohexene-1,2-dicarboxylic anhydride
CID 4075215
Tetrahydro-4-methylphthalic anhydride
CID 12726604
4-Methyltetrahydrophthalic anhydride, cis-
CID 11953727
5-Methyl-7,7a-dihydroisobenzofuran-1,3(3aH,6H)-dione
CID 13608902
(4R,5S)-4-Methyl-5-(3-methylbut-2-en-1-yl)dihydrofuran-2(3H)-one
CID 13367847
cis-1,2,3,6-Tetrahydro-4-methylphthalic anhydride
CID 74330
(S)-4-(4-methylpent-3-en-1-yl)butyrolactone
CID 12030665
(3S,3aR,6aS)-3,6,6a-trimethyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
CID 101410414

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione?
The IUPAC name of (3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione (CID 102079917) is (3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione.
What is the SMILES notation for (3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione?
The canonical SMILES for (3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione is CC1=C[C@H]2C(=O)OC(=O)[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione?
The InChIKey is IRJCRTYSVMMGKH-RITPCOANSA-N. The full InChI is InChI=1S/C8H8O3/c1-4-2-5-6(3-4)8(10)11-7(5)9/h2,5-6H,3H2,1H3/t5-,6+/m1/s1.
What are the key properties of (3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione?
(3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione has a molecular weight of 152.15 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-methyl-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione is sourced from PubChem (CID 102079917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).