(1R,2R,5S)-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

C20H26O4 — CID 58373060

IUPAC(1R,2R,5S)-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
SMILESC=C1C[C@]2(C=O)C[C@@H]1CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C20H26O4/c1-12-9-20(11-21)10-13(12)5-6-14(20)18(2)7-4-8-19(3)15(18)16(22)24-17(19)23/h11,13-15H,1,4-10H2,2-3H3/t13-,14+,15-,18-,19+,20+/m0/s1
InChIKeyYHGCNVZMSCSGOF-DOTRLJSHSA-N
MW330.42 g/mol
LogP3.44
Rot. Bonds2

About (1R,2R,5S)-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

(1R,2R,5S)-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 (PubChem CID 58373060) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1R,2R,5S)-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.

Molecular Properties

Compound Name(1R,2R,5S)-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
PubChem CID58373060
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1R,2R,5S)-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
SMILESC=C1C[C@]2(C=O)C[C@@H]1CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C20H26O4/c1-12-9-20(11-21)10-13(12)5-6-14(20)18(2)7-4-8-19(3)15(18)16(22)24-17(19)23/h11,13-15H,1,4-10H2,2-3H3/t13-,14+,15-,18-,19+,20+/m0/s1
InChIKeyYHGCNVZMSCSGOF-DOTRLJSHSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,5S)-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 with MolForge

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Related Compounds

Methylmitrekaurenate
CID 44606073
Ncgc00380146-01_C20H28O5_
CID 51136327
Fujenoic acid
CID 12309913
Fujenal
CID 139586009
dimethyl (1R,2S,3S)-3-[(1R,2S,5R,7S)-7-fluoro-1-formyl-6-methylidene-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylate
CID 162920300
(1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid
CID 162926680
methyl (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-carboxylate
CID 163013882
(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
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
Dimethyl 3-(7-fluoro-1-formyl-6-methylidene-2-bicyclo[3.2.1]octanyl)-1,3-dimethylcyclohexane-1,2-dicarboxylate
CID 162920299
2-(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 162986220

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-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?
The IUPAC name of (1R,2R,5S)-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 58373060) is (1R,2R,5S)-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.
What is the SMILES notation for (1R,2R,5S)-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?
The canonical SMILES for (1R,2R,5S)-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 is C=C1C[C@]2(C=O)C[C@@H]1CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (1R,2R,5S)-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?
The InChIKey is YHGCNVZMSCSGOF-DOTRLJSHSA-N. The full InChI is InChI=1S/C20H26O4/c1-12-9-20(11-21)10-13(12)5-6-14(20)18(2)7-4-8-19(3)15(18)16(22)24-17(19)23/h11,13-15H,1,4-10H2,2-3H3/t13-,14+,15-,18-,19+,20+/m0/s1.
What are the key properties of (1R,2R,5S)-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?
(1R,2R,5S)-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 has a molecular weight of 330.42 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-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 is sourced from PubChem (CID 58373060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).