9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione

C15H18O5 — CID 162862140

IUPAC9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione
SMILESC=C1C(=O)OC2C1CCC1(C)C(=O)C=CC(C)(O)C21O
InChIInChI=1S/C15H18O5/c1-8-9-4-6-13(2)10(16)5-7-14(3,18)15(13,19)11(9)20-12(8)17/h5,7,9,11,18-19H,1,4,6H2,2-3H3
InChIKeyFBMLDARVTYLXKQ-UHFFFAOYSA-N
MW278.30 g/mol
LogP0.51
Rot. Bonds

About 9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione

9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione (PubChem CID 162862140) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione
PubChem CID162862140
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione
SMILESC=C1C(=O)OC2C1CCC1(C)C(=O)C=CC(C)(O)C21O
InChIInChI=1S/C15H18O5/c1-8-9-4-6-13(2)10(16)5-7-14(3,18)15(13,19)11(9)20-12(8)17/h5,7,9,11,18-19H,1,4,6H2,2-3H3
InChIKeyFBMLDARVTYLXKQ-UHFFFAOYSA-N
XLogP0.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione?
The IUPAC name of 9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione (CID 162862140) is 9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione.
What is the SMILES notation for 9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione?
The canonical SMILES for 9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione is C=C1C(=O)OC2C1CCC1(C)C(=O)C=CC(C)(O)C21O.
What is the InChIKey of 9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione?
The InChIKey is FBMLDARVTYLXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-8-9-4-6-13(2)10(16)5-7-14(3,18)15(13,19)11(9)20-12(8)17/h5,7,9,11,18-19H,1,4,6H2,2-3H3.
What are the key properties of 9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione?
9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione has a molecular weight of 278.30 g/mol, XLogP of 0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione is sourced from PubChem (CID 162862140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).