8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one

C14H20O4 — CID 76524602

IUPAC8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one
SMILESCC1CC2CC(C)(C)C(O)C2(O)C2=C1COC2=O
InChIInChI=1S/C14H20O4/c1-7-4-8-5-13(2,3)12(16)14(8,17)10-9(7)6-18-11(10)15/h7-8,12,16-17H,4-6H2,1-3H3
InChIKeyBCUOGZVXZURDHS-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.02
Rot. Bonds

About 8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one

8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one (PubChem CID 76524602) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one.

Molecular Properties

Compound Name8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one
PubChem CID76524602
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one
SMILESCC1CC2CC(C)(C)C(O)C2(O)C2=C1COC2=O
InChIInChI=1S/C14H20O4/c1-7-4-8-5-13(2,3)12(16)14(8,17)10-9(7)6-18-11(10)15/h7-8,12,16-17H,4-6H2,1-3H3
InChIKeyBCUOGZVXZURDHS-UHFFFAOYSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one?
The IUPAC name of 8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one (CID 76524602) is 8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one.
What is the SMILES notation for 8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one?
The canonical SMILES for 8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one is CC1CC2CC(C)(C)C(O)C2(O)C2=C1COC2=O.
What is the InChIKey of 8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one?
The InChIKey is BCUOGZVXZURDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-7-4-8-5-13(2,3)12(16)14(8,17)10-9(7)6-18-11(10)15/h7-8,12,16-17H,4-6H2,1-3H3.
What are the key properties of 8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one?
8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one has a molecular weight of 252.31 g/mol, XLogP of 1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one is sourced from PubChem (CID 76524602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).