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

C22H31FO5 — CID 162920300

IUPACdimethyl (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
SMILESC=C1[C@@H]2CC[C@@H]([C@]3(C)CCC[C@@](C)(C(=O)OC)[C@H]3C(=O)OC)[C@@](C=O)(C2)[C@H]1F
InChIInChI=1S/C22H31FO5/c1-13-14-7-8-15(22(11-14,12-24)17(13)23)20(2)9-6-10-21(3,19(26)28-5)16(20)18(25)27-4/h12,14-17H,1,6-11H2,2-5H3/t14-,15+,16+,17+,20+,21-,22+/m1/s1
InChIKeyRUQKYPCRRPPDIF-OJFISAEDSA-N
MW394.48 g/mol
LogP3.65
Rot. Bonds4

About 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

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 (PubChem CID 162920300) has the molecular formula C22H31FO5 and a molecular weight of 394.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID162920300
Molecular FormulaC22H31FO5
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Namedimethyl (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
SMILESC=C1[C@@H]2CC[C@@H]([C@]3(C)CCC[C@@](C)(C(=O)OC)[C@H]3C(=O)OC)[C@@](C=O)(C2)[C@H]1F
InChIInChI=1S/C22H31FO5/c1-13-14-7-8-15(22(11-14,12-24)17(13)23)20(2)9-6-10-21(3,19(26)28-5)16(20)18(25)27-4/h12,14-17H,1,6-11H2,2-5H3/t14-,15+,16+,17+,20+,21-,22+/m1/s1
InChIKeyRUQKYPCRRPPDIF-OJFISAEDSA-N
XLogP3.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

Methylmitrekaurenate
CID 44606073
Fujenal
CID 139586009
(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,3S)-3-[(1R,2S,5R)-1-formyl-6-methylidene-4-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
CID 163040058
(1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
CID 163090633
(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
(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
methyl (1R,5R,9R,13S,15S)-15-fluoro-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 21731411
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1[C@@H]2CC[C@@H]([C@]3(C)CCC[C@@](C)(C(=O)OC)[C@H]3C(=O)OC)[C@@](C=O)(C2)[C@H]1F.
What is the InChIKey of 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?
The InChIKey is RUQKYPCRRPPDIF-OJFISAEDSA-N. The full InChI is InChI=1S/C22H31FO5/c1-13-14-7-8-15(22(11-14,12-24)17(13)23)20(2)9-6-10-21(3,19(26)28-5)16(20)18(25)27-4/h12,14-17H,1,6-11H2,2-5H3/t14-,15+,16+,17+,20+,21-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 394.48 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162920300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).