(4R,5aR,8S,8aR)-8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one

C14H20O4 — CID 57404404

IUPAC(4R,5aR,8S,8aR)-8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one
SMILESC[C@@H]1C[C@@H]2CC(C)(C)[C@H](O)[C@]2(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/t7-,8-,12+,14-/m1/s1
InChIKeyBCUOGZVXZURDHS-SAFKRARWSA-N
MW252.31 g/mol
LogP1.02
Rot. Bonds

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

(4R,5aR,8S,8aR)-8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one (PubChem CID 57404404) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (4R,5aR,8S,8aR)-8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one.

Molecular Properties

Compound Name(4R,5aR,8S,8aR)-8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one
PubChem CID57404404
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(4R,5aR,8S,8aR)-8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one
SMILESC[C@@H]1C[C@@H]2CC(C)(C)[C@H](O)[C@]2(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/t7-,8-,12+,14-/m1/s1
InChIKeyBCUOGZVXZURDHS-SAFKRARWSA-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 (4R,5aR,8S,8aR)-8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5aR,8S,8aR)-8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one?
The IUPAC name of (4R,5aR,8S,8aR)-8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one (CID 57404404) is (4R,5aR,8S,8aR)-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 (4R,5aR,8S,8aR)-8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one?
The canonical SMILES for (4R,5aR,8S,8aR)-8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one is C[C@@H]1C[C@@H]2CC(C)(C)[C@H](O)[C@]2(O)C2=C1COC2=O.
What is the InChIKey of (4R,5aR,8S,8aR)-8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one?
The InChIKey is BCUOGZVXZURDHS-SAFKRARWSA-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/t7-,8-,12+,14-/m1/s1.
What are the key properties of (4R,5aR,8S,8aR)-8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one?
(4R,5aR,8S,8aR)-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 (4R,5aR,8S,8aR)-8,8a-dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one is sourced from PubChem (CID 57404404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).