6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal

C20H28O5 — CID 72983419

IUPAC6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal
SMILESCC(C)(O)C=CC=C(C=O)C1CCC2(C)C(O)CCC23COC(=O)C13
InChIInChI=1S/C20H28O5/c1-18(2,24)8-4-5-13(11-21)14-6-9-19(3)15(22)7-10-20(19)12-25-17(23)16(14)20/h4-5,8,11,14-16,22,24H,6-7,9-10,12H2,1-3H3
InChIKeyQCUXRKJBHSUAJV-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.17
Rot. Bonds4

About 6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal

6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal (PubChem CID 72983419) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal.

Molecular Properties

Compound Name6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal
PubChem CID72983419
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal
SMILESCC(C)(O)C=CC=C(C=O)C1CCC2(C)C(O)CCC23COC(=O)C13
InChIInChI=1S/C20H28O5/c1-18(2,24)8-4-5-13(11-21)14-6-9-19(3)15(22)7-10-20(19)12-25-17(23)16(14)20/h4-5,8,11,14-16,22,24H,6-7,9-10,12H2,1-3H3
InChIKeyQCUXRKJBHSUAJV-UHFFFAOYSA-N
XLogP2.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal 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

(1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one
CID 162971150
7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
CID 73067936
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate
CID 73072273
3-hydroxy-5,5-dimethyloxan-2-one
CID 70489948
(1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
CID 162879360
(1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
CID 162975407
(3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde
CID 122382716
7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-6-(hydroxymethyl)-3a,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
CID 74392977
(3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol
CID 154708795
7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one
CID 162945171
[1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 20686217

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal?
The IUPAC name of 6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal (CID 72983419) is 6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal.
What is the SMILES notation for 6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal?
The canonical SMILES for 6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal is CC(C)(O)C=CC=C(C=O)C1CCC2(C)C(O)CCC23COC(=O)C13.
What is the InChIKey of 6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal?
The InChIKey is QCUXRKJBHSUAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-18(2,24)8-4-5-13(11-21)14-6-9-19(3)15(22)7-10-20(19)12-25-17(23)16(14)20/h4-5,8,11,14-16,22,24H,6-7,9-10,12H2,1-3H3.
What are the key properties of 6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal?
6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal has a molecular weight of 348.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal is sourced from PubChem (CID 72983419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).