(3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C10H12O3 — CID 98042897

IUPAC(3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1=C(C)C[C@H]2C(=O)OC(=O)[C@@H]2C1
InChIInChI=1S/C10H12O3/c1-5-3-7-8(4-6(5)2)10(12)13-9(7)11/h7-8H,3-4H2,1-2H3/t7-,8-/m1/s1
InChIKeyUJYUDTPLHOZSGT-HTQZYQBOSA-N
MW180.20 g/mol
LogP1.43
Rot. Bonds

About (3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

(3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 98042897) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID98042897
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1=C(C)C[C@H]2C(=O)OC(=O)[C@@H]2C1
InChIInChI=1S/C10H12O3/c1-5-3-7-8(4-6(5)2)10(12)13-9(7)11/h7-8H,3-4H2,1-2H3/t7-,8-/m1/s1
InChIKeyUJYUDTPLHOZSGT-HTQZYQBOSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.43
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'}

Analyze (3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione with MolForge

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Related Compounds

(10aR)-8,9-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-6-one
CID 134847630
(1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione
CID 102240987
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
5,6-bis(2-methylpropyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 151356919
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine
CID 159173546
5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23039099
2,3,6,7-tetramethyl-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione
CID 24974465
(3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98116507
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid
CID 144775444
5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 556585
(3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione
CID 46201434

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 98042897) is (3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is CC1=C(C)C[C@H]2C(=O)OC(=O)[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is UJYUDTPLHOZSGT-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H12O3/c1-5-3-7-8(4-6(5)2)10(12)13-9(7)11/h7-8H,3-4H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
(3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 180.20 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 98042897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).