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

C10H12O3 — CID 98116507

IUPAC(3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1=C(C)[C@@H]2C(=O)OC(=O)[C@H]2CC1
InChIInChI=1S/C10H12O3/c1-5-3-4-7-8(6(5)2)10(12)13-9(7)11/h7-8H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyPDQQMXWVVOPGQR-YUMQZZPRSA-N
MW180.20 g/mol
LogP1.43
Rot. Bonds

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

(3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 98116507) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID98116507
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1=C(C)[C@@H]2C(=O)OC(=O)[C@H]2CC1
InChIInChI=1S/C10H12O3/c1-5-3-4-7-8(6(5)2)10(12)13-9(7)11/h7-8H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyPDQQMXWVVOPGQR-YUMQZZPRSA-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 (3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione with MolForge

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Related Compounds

(3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98042897
CID 175974408
CID 175974408
3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 54561641
6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione
CID 130427167
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
(3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione
CID 11609652
(3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione
CID 10890632
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568
(3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 98044487
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine
CID 159173546
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid
CID 144775444

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (CID 98116507) is (3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is CC1=C(C)[C@@H]2C(=O)OC(=O)[C@H]2CC1.
What is the InChIKey of (3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is PDQQMXWVVOPGQR-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H12O3/c1-5-3-4-7-8(6(5)2)10(12)13-9(7)11/h7-8H,3-4H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
(3aS,7aR)-6,7-dimethyl-3a,4,5,7a-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 (3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 98116507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).