5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione

C15H20O4 — CID 85369861

IUPAC5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
SMILESCC1(C)CCCC2(C)C3C(=O)OC(=O)C3=CC(O)C12
InChIInChI=1S/C15H20O4/c1-14(2)5-4-6-15(3)10-8(7-9(16)11(14)15)12(17)19-13(10)18/h7,9-11,16H,4-6H2,1-3H3
InChIKeyVZKUYNXPLWUXCJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.82
Rot. Bonds

About 5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione

5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 85369861) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
PubChem CID85369861
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
SMILESCC1(C)CCCC2(C)C3C(=O)OC(=O)C3=CC(O)C12
InChIInChI=1S/C15H20O4/c1-14(2)5-4-6-15(3)10-8(7-9(16)11(14)15)12(17)19-13(10)18/h7,9-11,16H,4-6H2,1-3H3
InChIKeyVZKUYNXPLWUXCJ-UHFFFAOYSA-N
XLogP1.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

(3aS,3bS,5aS,9aS,9bR,10R)-10-hydroxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one
CID 162872840
(1S,4S,8aS)-1,4-dihydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde
CID 135296204
(4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 164622416
(5R,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
CID 23955806
(5R,5aS,9aS,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
CID 38350228
(3R,3aS,7aS)-3,3a,7,7-tetramethyl-2,3,4,5,6,7a-hexahydro-1H-inden-1-ol
CID 90388891
(5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 139586910
(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-ol
CID 11358693
(4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one
CID 42621023
(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582
(3aR,4S,5aS,9aS,9bS)-4-hydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one
CID 163067020
(1R,4R,4aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
CID 11368827

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione (CID 85369861) is 5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for 5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione is CC1(C)CCCC2(C)C3C(=O)OC(=O)C3=CC(O)C12.
What is the InChIKey of 5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is VZKUYNXPLWUXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-14(2)5-4-6-15(3)10-8(7-9(16)11(14)15)12(17)19-13(10)18/h7,9-11,16H,4-6H2,1-3H3.
What are the key properties of 5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 264.32 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 85369861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).