methyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate

C17H25NO4 — CID 164889839

IUPACmethyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@]12CCC3(OCCO3)[C@H]1[C@](C)(C#N)[C@H](C)C2
InChIInChI=1S/C17H25NO4/c1-11-9-16(12(2)13(19)20-4)5-6-17(21-7-8-22-17)14(16)15(11,3)10-18/h11-12,14H,5-9H2,1-4H3/t11-,12+,14+,15-,16-/m1/s1
InChIKeyBEFMZSZVFXNRAW-XVLPMQGWSA-N
MW307.39 g/mol
LogP2.50
Rot. Bonds2

About methyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate

methyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate (PubChem CID 164889839) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate
PubChem CID164889839
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@]12CCC3(OCCO3)[C@H]1[C@](C)(C#N)[C@H](C)C2
InChIInChI=1S/C17H25NO4/c1-11-9-16(12(2)13(19)20-4)5-6-17(21-7-8-22-17)14(16)15(11,3)10-18/h11-12,14H,5-9H2,1-4H3/t11-,12+,14+,15-,16-/m1/s1
InChIKeyBEFMZSZVFXNRAW-XVLPMQGWSA-N
XLogP2.50
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate 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 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate
CID 101453915
methyl 2-((3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethylhexahydrospiro[indene-1,2'-[1,3]dioxolan]-3a(4H)-yl)acetate
CID 164889758
methyl (S)-2-((3aS,5R,6R,6aR)-6-cyano-5,6-dimethylhexahydro-3aH-spiro[pentalene-1,2'-[1,3]dioxolan]-3a-yl)propanoate
CID 164889794
methyl 2-((3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-hexahydrospiro[indene-1,2'-[1,3]dioxolan]-3a(4H)-yl)acetate
CID 164889815
methyl 2-((3aR,5R,6R,6aR)-6-cyano-5,6-dimethylhexahydro-3aH-spiro[pentalene-1,2'-[1,3]dioxolan]-3a-yl)acetate
CID 164889823
methyl (S)-2-((3aR,6R,7R,7aR)-7-cyano-6,7-dimethyl-hexahydrospiro[indene-1,2'-[1,3]dioxolan]-3a(4H)-yl)propanoate
CID 164889826
methyl (S)-2-((3aS,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethylhexahydrospiro[indene-1,2'-[1,3]dioxolan]-3a(4H)-yl)propanoate
CID 164889827
methyl (2R)-2-[(6'R,7'R)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanoate
CID 166441177
methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate
CID 10061674
(6-Cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate
CID 58571928
1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate
CID 91169863
[5-(2-Cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 123283060

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate (CID 164889839) is methyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate is COC(=O)[C@H](C)[C@]12CCC3(OCCO3)[C@H]1[C@](C)(C#N)[C@H](C)C2.
What is the InChIKey of methyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate?
The InChIKey is BEFMZSZVFXNRAW-XVLPMQGWSA-N. The full InChI is InChI=1S/C17H25NO4/c1-11-9-16(12(2)13(19)20-4)5-6-17(21-7-8-22-17)14(16)15(11,3)10-18/h11-12,14H,5-9H2,1-4H3/t11-,12+,14+,15-,16-/m1/s1.
What are the key properties of methyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate?
methyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate has a molecular weight of 307.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate is sourced from PubChem (CID 164889839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).