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

C9H10O3 — CID 71351357

IUPAC(3aR,7aR)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1=CCC[C@H]2C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h3,6-7H,2,4H2,1H3/t6-,7+/m1/s1
InChIKeyQYQCKHSVPYZTEK-RQJHMYQMSA-N
MW166.18 g/mol
LogP1.04
Rot. Bonds

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

(3aR,7aR)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 71351357) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (3aR,7aR)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID71351357
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(3aR,7aR)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1=CCC[C@H]2C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h3,6-7H,2,4H2,1H3/t6-,7+/m1/s1
InChIKeyQYQCKHSVPYZTEK-RQJHMYQMSA-N
XLogP1.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.04
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

Tetrahydrophthalic anhydride
CID 6810
Tetrahydrophthalic anhydride, cis-
CID 98495
Methyltetrahydrophthalic anhydride
CID 198243
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-
CID 95332
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-
CID 98496
4,5-Dimethyl-4-cyclohexene-1,2-dicarboxylic anhydride
CID 226297
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
5-(2,5-Dioxotetrahydrofuryl)-3-methyl-3-cyclohexene-1,2-dicarboxylic anhydride
CID 175380
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-4-(3-methyl-2-buten-1-yl)-
CID 85572
4-(4,8-Dimethyl-3,7-nonadienyl) cyclohex-4-ene-1,2-dioic anhydride
CID 53709990
3,4-Dimethyl-6-(2-methyl-1-propenyl)-4-cyclohexene-1,2-dicarboxylic anhydride
CID 4075215
Tetrahydro-4-methylphthalic anhydride
CID 12726604

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aR,7aR)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (CID 71351357) is (3aR,7aR)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aR,7aR)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aR,7aR)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is CC1=CCC[C@H]2C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (3aR,7aR)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is QYQCKHSVPYZTEK-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h3,6-7H,2,4H2,1H3/t6-,7+/m1/s1.
What are the key properties of (3aR,7aR)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
(3aR,7aR)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 166.18 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 71351357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).