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

C9H10O3 — CID 98048518

IUPAC(3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESC[C@H]1C=C[C@@H]2C(=O)OC(=O)[C@@H]2C1
InChIInChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3/t5-,6-,7+/m0/s1
InChIKeyJDBDDNFATWXGQZ-LYFYHCNISA-N
MW166.18 g/mol
LogP0.90
Rot. Bonds

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

(3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 98048518) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID98048518
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESC[C@H]1C=C[C@@H]2C(=O)OC(=O)[C@@H]2C1
InChIInChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3/t5-,6-,7+/m0/s1
InChIKeyJDBDDNFATWXGQZ-LYFYHCNISA-N
XLogP0.90
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 ≤ 50.90
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,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione with MolForge

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Related Compounds

4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 160717620
5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54120141
(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
CID 102109216
5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 151128115
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845
10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone
CID 91428060
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene
CID 159007944
(3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98047488
(3aS,4S,7aR)-4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 11321163
calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate
CID 175319564
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (CID 98048518) is (3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is C[C@H]1C=C[C@@H]2C(=O)OC(=O)[C@@H]2C1.
What is the InChIKey of (3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is JDBDDNFATWXGQZ-LYFYHCNISA-N. The full InChI is InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3/t5-,6-,7+/m0/s1.
What are the key properties of (3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
(3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 166.18 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 98048518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).