8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione

C15H18O4 — CID 14021268

IUPAC8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione
SMILESC=C1C(=O)OC2CC3(C)C(O)C(=O)C=C(C)C3CC12
InChIInChI=1S/C15H18O4/c1-7-4-11(16)13(17)15(3)6-12-9(5-10(7)15)8(2)14(18)19-12/h4,9-10,12-13,17H,2,5-6H2,1,3H3
InChIKeyXAFJIIZCMNHLRS-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.39
Rot. Bonds

About 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione

8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione (PubChem CID 14021268) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione.

Molecular Properties

Compound Name8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione
PubChem CID14021268
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione
SMILESC=C1C(=O)OC2CC3(C)C(O)C(=O)C=C(C)C3CC12
InChIInChI=1S/C15H18O4/c1-7-4-11(16)13(17)15(3)6-12-9(5-10(7)15)8(2)14(18)19-12/h4,9-10,12-13,17H,2,5-6H2,1,3H3
InChIKeyXAFJIIZCMNHLRS-UHFFFAOYSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione?
The IUPAC name of 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione (CID 14021268) is 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione.
What is the SMILES notation for 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione?
The canonical SMILES for 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione is C=C1C(=O)OC2CC3(C)C(O)C(=O)C=C(C)C3CC12.
What is the InChIKey of 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione?
The InChIKey is XAFJIIZCMNHLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-7-4-11(16)13(17)15(3)6-12-9(5-10(7)15)8(2)14(18)19-12/h4,9-10,12-13,17H,2,5-6H2,1,3H3.
What are the key properties of 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione?
8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione has a molecular weight of 262.31 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione is sourced from PubChem (CID 14021268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).