(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

C20H25FO4 — CID 163190240

IUPAC(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
SMILESC=C1[C@@H]2CC[C@@H]([C@]3(C)CCC[C@@]4(C)C(=O)OC(=O)[C@@H]34)[C@@](C=O)(C2)[C@H]1F
InChIInChI=1S/C20H25FO4/c1-11-12-5-6-13(20(9-12,10-22)15(11)21)18(2)7-4-8-19(3)14(18)16(23)25-17(19)24/h10,12-15H,1,4-9H2,2-3H3/t12-,13+,14+,15+,18+,19-,20+/m1/s1
InChIKeyWKCZSMWYYNNWGT-ZQFDCJIWSA-N
MW348.41 g/mol
LogP3.39
Rot. Bonds2

About (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

(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 (PubChem CID 163190240) has the molecular formula C20H25FO4 and a molecular weight of 348.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163190240
Molecular FormulaC20H25FO4
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name(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
SMILESC=C1[C@@H]2CC[C@@H]([C@]3(C)CCC[C@@]4(C)C(=O)OC(=O)[C@@H]34)[C@@](C=O)(C2)[C@H]1F
InChIInChI=1S/C20H25FO4/c1-11-12-5-6-13(20(9-12,10-22)15(11)21)18(2)7-4-8-19(3)14(18)16(23)25-17(19)24/h10,12-15H,1,4-9H2,2-3H3/t12-,13+,14+,15+,18+,19-,20+/m1/s1
InChIKeyWKCZSMWYYNNWGT-ZQFDCJIWSA-N
XLogP3.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.39
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,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 with MolForge

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Related Compounds

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
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)-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
Methyl 2-(4,7a-dimethyl-1,3-dioxo-3a,5,6,7-tetrahydro-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylate
CID 163013881
3-(1-Formyl-6-methylidene-2-bicyclo[3.2.1]octanyl)-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
CID 13877512
(1R,2R,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 24039279
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1[C@@H]2CC[C@@H]([C@]3(C)CCC[C@@]4(C)C(=O)OC(=O)[C@@H]34)[C@@](C=O)(C2)[C@H]1F.
What is the InChIKey of (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?
The InChIKey is WKCZSMWYYNNWGT-ZQFDCJIWSA-N. The full InChI is InChI=1S/C20H25FO4/c1-11-12-5-6-13(20(9-12,10-22)15(11)21)18(2)7-4-8-19(3)14(18)16(23)25-17(19)24/h10,12-15H,1,4-9H2,2-3H3/t12-,13+,14+,15+,18+,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.41 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163190240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).