methyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate

C17H25NO4 — CID 164889815

IUPACmethyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate
SMILESCOC(=O)C[C@@]12CC[C@@H](C)[C@@](C)(C#N)[C@@H]1C1(CC2)OCCO1
InChIInChI=1S/C17H25NO4/c1-12-4-5-16(10-13(19)20-3)6-7-17(21-8-9-22-17)14(16)15(12,2)11-18/h12,14H,4-10H2,1-3H3/t12-,14+,15-,16+/m1/s1
InChIKeyJJEPMIDWALLOIO-BVUBDWEXSA-N
MW307.39 g/mol
LogP2.65
Rot. Bonds2

About methyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate

methyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate (PubChem CID 164889815) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate
PubChem CID164889815
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate
SMILESCOC(=O)C[C@@]12CC[C@@H](C)[C@@](C)(C#N)[C@@H]1C1(CC2)OCCO1
InChIInChI=1S/C17H25NO4/c1-12-4-5-16(10-13(19)20-3)6-7-17(21-8-9-22-17)14(16)15(12,2)11-18/h12,14H,4-10H2,1-3H3/t12-,14+,15-,16+/m1/s1
InChIKeyJJEPMIDWALLOIO-BVUBDWEXSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate with MolForge

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Related Compounds

methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate
CID 134961660
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-((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 (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
7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbonitrile
CID 58048667
(3'aS,4'S,7'aS)-7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbonitrile
CID 123866747
methyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexane-1-carboxylate
CID 130231478
methyl (3aS,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate
CID 146260815

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate?
The IUPAC name of methyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate (CID 164889815) is methyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate.
What is the SMILES notation for methyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate?
The canonical SMILES for methyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate is COC(=O)C[C@@]12CC[C@@H](C)[C@@](C)(C#N)[C@@H]1C1(CC2)OCCO1.
What is the InChIKey of methyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate?
The InChIKey is JJEPMIDWALLOIO-BVUBDWEXSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12-4-5-16(10-13(19)20-3)6-7-17(21-8-9-22-17)14(16)15(12,2)11-18/h12,14H,4-10H2,1-3H3/t12-,14+,15-,16+/m1/s1.
What are the key properties of methyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate?
methyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate has a molecular weight of 307.39 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3'aS,6'R,7'R,7'aR)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]acetate is sourced from PubChem (CID 164889815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).