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

C16H23NO4 — CID 164889823

IUPACmethyl 2-[(1'R,2'R,3'aR,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]acetate
SMILESCOC(=O)C[C@]12CCC3(OCCO3)[C@H]1[C@](C)(C#N)[C@H](C)C2
InChIInChI=1S/C16H23NO4/c1-11-8-15(9-12(18)19-3)4-5-16(20-6-7-21-16)13(15)14(11,2)10-17/h11,13H,4-9H2,1-3H3/t11-,13+,14-,15-/m1/s1
InChIKeyVMYGJYVWYCGHRL-FAAHXZRKSA-N
MW293.36 g/mol
LogP2.26
Rot. Bonds2

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

methyl 2-[(1'R,2'R,3'aR,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]acetate (PubChem CID 164889823) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 2-[(1'R,2'R,3'aR,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1'R,2'R,3'aR,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]acetate
PubChem CID164889823
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 2-[(1'R,2'R,3'aR,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]acetate
SMILESCOC(=O)C[C@]12CCC3(OCCO3)[C@H]1[C@](C)(C#N)[C@H](C)C2
InChIInChI=1S/C16H23NO4/c1-11-8-15(9-12(18)19-3)4-5-16(20-6-7-21-16)13(15)14(11,2)10-17/h11,13H,4-9H2,1-3H3/t11-,13+,14-,15-/m1/s1
InChIKeyVMYGJYVWYCGHRL-FAAHXZRKSA-N
XLogP2.26
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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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 (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 (R)-2-((3aS,5R,6R,6aR)-6-cyano-5,6-dimethylhexahydro-3aH-spiro[pentalene-1,2'-[1,3]dioxolan]-3a-yl)propanoate
CID 164889839
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 2-[(1'R,2'R,3'aR,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]acetate?
The IUPAC name of methyl 2-[(1'R,2'R,3'aR,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]acetate (CID 164889823) is methyl 2-[(1'R,2'R,3'aR,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]acetate.
What is the SMILES notation for methyl 2-[(1'R,2'R,3'aR,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]acetate?
The canonical SMILES for methyl 2-[(1'R,2'R,3'aR,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]acetate is COC(=O)C[C@]12CCC3(OCCO3)[C@H]1[C@](C)(C#N)[C@H](C)C2.
What is the InChIKey of methyl 2-[(1'R,2'R,3'aR,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]acetate?
The InChIKey is VMYGJYVWYCGHRL-FAAHXZRKSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-8-15(9-12(18)19-3)4-5-16(20-6-7-21-16)13(15)14(11,2)10-17/h11,13H,4-9H2,1-3H3/t11-,13+,14-,15-/m1/s1.
What are the key properties of methyl 2-[(1'R,2'R,3'aR,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]acetate?
methyl 2-[(1'R,2'R,3'aR,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]acetate has a molecular weight of 293.36 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1'R,2'R,3'aR,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]acetate is sourced from PubChem (CID 164889823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).