4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C15H22O5 — CID 75053458

IUPAC4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1C(=O)OC2CC3(C)C(O)CCC(C)(O)C3C(O)C12
InChIInChI=1S/C15H22O5/c1-7-10-8(20-13(7)18)6-14(2)9(16)4-5-15(3,19)12(14)11(10)17/h8-12,16-17,19H,1,4-6H2,2-3H3
InChIKeyYNCHLEJLXQWTIT-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.38
Rot. Bonds

About 4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 75053458) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID75053458
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1C(=O)OC2CC3(C)C(O)CCC(C)(O)C3C(O)C12
InChIInChI=1S/C15H22O5/c1-7-10-8(20-13(7)18)6-14(2)9(16)4-5-15(3,19)12(14)11(10)17/h8-12,16-17,19H,1,4-6H2,2-3H3
InChIKeyYNCHLEJLXQWTIT-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 75053458) is 4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C=C1C(=O)OC2CC3(C)C(O)CCC(C)(O)C3C(O)C12.
What is the InChIKey of 4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is YNCHLEJLXQWTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-7-10-8(20-13(7)18)6-14(2)9(16)4-5-15(3,19)12(14)11(10)17/h8-12,16-17,19H,1,4-6H2,2-3H3.
What are the key properties of 4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-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 4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 75053458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).