5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one

C15H22O5 — CID 44715269

IUPAC5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
SMILESCC1(C)C(O)CCC2(C)C1C(O)C=C1COC(=O)C12O
InChIInChI=1S/C15H22O5/c1-13(2)10(17)4-5-14(3)11(13)9(16)6-8-7-20-12(18)15(8,14)19/h6,9-11,16-17,19H,4-5,7H2,1-3H3
InChIKeyBWUOMAQMSRDZPZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.38
Rot. Bonds

About 5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one

5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one (PubChem CID 44715269) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
PubChem CID44715269
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
SMILESCC1(C)C(O)CCC2(C)C1C(O)C=C1COC(=O)C12O
InChIInChI=1S/C15H22O5/c1-13(2)10(17)4-5-14(3)11(13)9(16)6-8-7-20-12(18)15(8,14)19/h6,9-11,16-17,19H,4-5,7H2,1-3H3
InChIKeyBWUOMAQMSRDZPZ-UHFFFAOYSA-N
XLogP0.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one?
The IUPAC name of 5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one (CID 44715269) is 5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one.
What is the SMILES notation for 5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one?
The canonical SMILES for 5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one is CC1(C)C(O)CCC2(C)C1C(O)C=C1COC(=O)C12O.
What is the InChIKey of 5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one?
The InChIKey is BWUOMAQMSRDZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-13(2)10(17)4-5-14(3)11(13)9(16)6-8-7-20-12(18)15(8,14)19/h6,9-11,16-17,19H,4-5,7H2,1-3H3.
What are the key properties of 5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one?
5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one has a molecular weight of 282.34 g/mol, XLogP of 0.38, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one is sourced from PubChem (CID 44715269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).