(3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione

C11H14O3 — CID 91982570

IUPAC(3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESCC1=C[C@@]2(C)OCC(=O)[C@H]2[C@H](C)C1=O
InChIInChI=1S/C11H14O3/c1-6-4-11(3)9(7(2)10(6)13)8(12)5-14-11/h4,7,9H,5H2,1-3H3/t7-,9+,11+/m0/s1
InChIKeyMVRNQAHCPJUJSH-JVUFJMBOSA-N
MW194.23 g/mol
LogP1.13
Rot. Bonds

About (3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione

(3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione (PubChem CID 91982570) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione.

Molecular Properties

Compound Name(3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione
PubChem CID91982570
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESCC1=C[C@@]2(C)OCC(=O)[C@H]2[C@H](C)C1=O
InChIInChI=1S/C11H14O3/c1-6-4-11(3)9(7(2)10(6)13)8(12)5-14-11/h4,7,9H,5H2,1-3H3/t7-,9+,11+/m0/s1
InChIKeyMVRNQAHCPJUJSH-JVUFJMBOSA-N
XLogP1.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione with MolForge

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Related Compounds

(3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione
CID 11521238
(3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 11594039
(3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 11694075
(3aS,7aR)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 23584486
(3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 91982566
(3aS,4R,7aR)-4,6,7a-tritert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 91982568
(3aS,4R,7aR)-4,6-ditert-butyl-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 91982569
(3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 91982573
(3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 91982574
(3aS,7aR)-7a-(2-methoxyethyl)-3a,4-dihydro-1-benzofuran-3,5-dione
CID 92020039
methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate
CID 101399372
(3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione
CID 138965880

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The IUPAC name of (3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione (CID 91982570) is (3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione.
What is the SMILES notation for (3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The canonical SMILES for (3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione is CC1=C[C@@]2(C)OCC(=O)[C@H]2[C@H](C)C1=O.
What is the InChIKey of (3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The InChIKey is MVRNQAHCPJUJSH-JVUFJMBOSA-N. The full InChI is InChI=1S/C11H14O3/c1-6-4-11(3)9(7(2)10(6)13)8(12)5-14-11/h4,7,9H,5H2,1-3H3/t7-,9+,11+/m0/s1.
What are the key properties of (3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione?
(3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione has a molecular weight of 194.23 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione is sourced from PubChem (CID 91982570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).