2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal

C20H26O4 — CID 154720436

IUPAC2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal
SMILESC=C(C=O)C1CCC2C(C1)C(=O)C1CCC3(C)C(=O)OCC3C12C
InChIInChI=1S/C20H26O4/c1-11(9-21)12-4-5-14-13(8-12)17(22)15-6-7-19(2)16(20(14,15)3)10-24-18(19)23/h9,12-16H,1,4-8,10H2,2-3H3
InChIKeyPBCFFURGZDFMEJ-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.95
Rot. Bonds2

About 2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal

2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal (PubChem CID 154720436) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal.

Molecular Properties

Compound Name2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal
PubChem CID154720436
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal
SMILESC=C(C=O)C1CCC2C(C1)C(=O)C1CCC3(C)C(=O)OCC3C12C
InChIInChI=1S/C20H26O4/c1-11(9-21)12-4-5-14-13(8-12)17(22)15-6-7-19(2)16(20(14,15)3)10-24-18(19)23/h9,12-16H,1,4-8,10H2,2-3H3
InChIKeyPBCFFURGZDFMEJ-UHFFFAOYSA-N
XLogP2.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal 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

ethyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 76332083
methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 76335695
Fujenal
CID 139586009
(3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde
CID 162951922
methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
CID 163014071
methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 163068935
(1R,2S,5R,7S)-2-[(3aS,4S,7aR)-4,7a-dimethyl-1,3-dioxo-3a,5,6,7-tetrahydro-2-benzofuran-4-yl]-7-fluoro-6-methylidenebicyclo[3.2.1]octane-1-carbaldehyde
CID 163190240
(1R,2S,5R)-2-[(3aS,4S,7aR)-4,7a-dimethyl-1,3-dioxo-3a,5,6,7-tetrahydro-2-benzofuran-4-yl]-6-methylidenebicyclo[3.2.1]octane-1-carbaldehyde
CID 12309910
(3aS,5aR,8aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134843919
(3S,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134843920
(3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134844037
methyl (1R)-6,6,7-trimethyl-1-(3-oxoprop-1-en-2-yl)-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
CID 134973657

Frequently Asked Questions

What is the IUPAC name of 2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal?
The IUPAC name of 2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal (CID 154720436) is 2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal.
What is the SMILES notation for 2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal?
The canonical SMILES for 2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal is C=C(C=O)C1CCC2C(C1)C(=O)C1CCC3(C)C(=O)OCC3C12C.
What is the InChIKey of 2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal?
The InChIKey is PBCFFURGZDFMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-11(9-21)12-4-5-14-13(8-12)17(22)15-6-7-19(2)16(20(14,15)3)10-24-18(19)23/h9,12-16H,1,4-8,10H2,2-3H3.
What are the key properties of 2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal?
2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal has a molecular weight of 330.42 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal is sourced from PubChem (CID 154720436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).