3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione

C14H14O3 — CID 135066097

IUPAC3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione
SMILESCC12CCC(=O)C=C1OC1(C=CC(=O)C=C1)C2
InChIInChI=1S/C14H14O3/c1-13-5-2-11(16)8-12(13)17-14(9-13)6-3-10(15)4-7-14/h3-4,6-8H,2,5,9H2,1H3
InChIKeyZUABTHHODVACCS-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.09
Rot. Bonds

About 3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione

3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione (PubChem CID 135066097) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione.

Molecular Properties

Compound Name3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione
PubChem CID135066097
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione
SMILESCC12CCC(=O)C=C1OC1(C=CC(=O)C=C1)C2
InChIInChI=1S/C14H14O3/c1-13-5-2-11(16)8-12(13)17-14(9-13)6-3-10(15)4-7-14/h3-4,6-8H,2,5,9H2,1H3
InChIKeyZUABTHHODVACCS-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione?
The IUPAC name of 3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione (CID 135066097) is 3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione.
What is the SMILES notation for 3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione?
The canonical SMILES for 3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione is CC12CCC(=O)C=C1OC1(C=CC(=O)C=C1)C2.
What is the InChIKey of 3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione?
The InChIKey is ZUABTHHODVACCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-13-5-2-11(16)8-12(13)17-14(9-13)6-3-10(15)4-7-14/h3-4,6-8H,2,5,9H2,1H3.
What are the key properties of 3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione?
3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione has a molecular weight of 230.26 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione is sourced from PubChem (CID 135066097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).