(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione

C9H10O3 — CID 95054967

IUPAC(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
SMILESC[C@]12CC=CC[C@@H]1C(=O)OC2=O
InChIInChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-3,6H,4-5H2,1H3/t6-,9+/m1/s1
InChIKeySOOZEQGBHHIHEF-MUWHJKNJSA-N
MW166.18 g/mol
LogP1.04
Rot. Bonds

About (3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione

(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione (PubChem CID 95054967) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
PubChem CID95054967
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
SMILESC[C@]12CC=CC[C@@H]1C(=O)OC2=O
InChIInChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-3,6H,4-5H2,1H3/t6-,9+/m1/s1
InChIKeySOOZEQGBHHIHEF-MUWHJKNJSA-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

7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 12679904
3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
CID 13094712
(3aS,7aR)-3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
CID 13094714
(4bS,8aR)-4b-methyl-4,5,8,8a-tetrahydro-1H-fluoren-9-one
CID 134453128
2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 3268771
(3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6958945
(3a-methyl-1,3-dioxo-7,7a-dihydro-4H-2-benzofuran-5-yl)-iminosulfanium
CID 143665841
(3aS,7aR)-7a-methyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 59227492
(3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6949403
4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one
CID 130150994
(3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione
CID 129374464
7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 144537436

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of (3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione (CID 95054967) is (3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for (3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione is C[C@]12CC=CC[C@@H]1C(=O)OC2=O.
What is the InChIKey of (3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is SOOZEQGBHHIHEF-MUWHJKNJSA-N. The full InChI is InChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-3,6H,4-5H2,1H3/t6-,9+/m1/s1.
What are the key properties of (3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-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 (3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 95054967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).