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

C21H28O5 — CID 163013882

IUPACmethyl (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
SMILESC=C1C[C@]2(C(=O)OC)C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C21H28O5/c1-12-10-21(18(24)25-4)11-13(12)6-7-14(21)19(2)8-5-9-20(3)15(19)16(22)26-17(20)23/h13-15H,1,5-11H2,2-4H3/t13-,14+,15+,19+,20-,21+/m1/s1
InChIKeyOZTYHGQEMFWVSF-XAKDGQKMSA-N
MW360.45 g/mol
LogP3.42
Rot. Bonds2

About 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

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 (PubChem CID 163013882) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID163013882
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl (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
SMILESC=C1C[C@]2(C(=O)OC)C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C21H28O5/c1-12-10-21(18(24)25-4)11-13(12)6-7-14(21)19(2)8-5-9-20(3)15(19)16(22)26-17(20)23/h13-15H,1,5-11H2,2-4H3/t13-,14+,15+,19+,20-,21+/m1/s1
InChIKeyOZTYHGQEMFWVSF-XAKDGQKMSA-N
XLogP3.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

Methylmitrekaurenate
CID 44606073
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
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 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,3S)-3-[(1R,2S,5R)-1-carboxy-6-methylidene-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
CID 101731269

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C[C@]2(C(=O)OC)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 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?
The InChIKey is OZTYHGQEMFWVSF-XAKDGQKMSA-N. The full InChI is InChI=1S/C21H28O5/c1-12-10-21(18(24)25-4)11-13(12)6-7-14(21)19(2)8-5-9-20(3)15(19)16(22)26-17(20)23/h13-15H,1,5-11H2,2-4H3/t13-,14+,15+,19+,20-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 360.45 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163013882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).