methyl (2S)-2-[(3'aR,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]propanoate

C18H27NO4 — CID 164889826

IUPACmethyl (2S)-2-[(3'aR,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]propanoate
SMILESCOC(=O)[C@@H](C)[C@@]12CC[C@@H](C)[C@@](C)(C#N)[C@@H]1C1(CC2)OCCO1
InChIInChI=1S/C18H27NO4/c1-12-5-6-17(13(2)14(20)21-4)7-8-18(22-9-10-23-18)15(17)16(12,3)11-19/h12-13,15H,5-10H2,1-4H3/t12-,13-,15+,16-,17+/m1/s1
InChIKeyXEWSRBLTPAECJD-GJVDQKBNSA-N
MW321.42 g/mol
LogP2.89
Rot. Bonds2

About methyl (2S)-2-[(3'aR,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]propanoate

methyl (2S)-2-[(3'aR,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]propanoate (PubChem CID 164889826) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl (2S)-2-[(3'aR,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]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3'aR,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]propanoate
PubChem CID164889826
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namemethyl (2S)-2-[(3'aR,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]propanoate
SMILESCOC(=O)[C@@H](C)[C@@]12CC[C@@H](C)[C@@](C)(C#N)[C@@H]1C1(CC2)OCCO1
InChIInChI=1S/C18H27NO4/c1-12-5-6-17(13(2)14(20)21-4)7-8-18(22-9-10-23-18)15(17)16(12,3)11-19/h12-13,15H,5-10H2,1-4H3/t12-,13-,15+,16-,17+/m1/s1
InChIKeyXEWSRBLTPAECJD-GJVDQKBNSA-N
XLogP2.89
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(3'aR,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]propanoate 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-((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-((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 (2S)-2-[(3'aR,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]propanoate?
The IUPAC name of methyl (2S)-2-[(3'aR,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]propanoate (CID 164889826) is methyl (2S)-2-[(3'aR,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]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3'aR,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]propanoate?
The canonical SMILES for methyl (2S)-2-[(3'aR,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]propanoate is COC(=O)[C@@H](C)[C@@]12CC[C@@H](C)[C@@](C)(C#N)[C@@H]1C1(CC2)OCCO1.
What is the InChIKey of methyl (2S)-2-[(3'aR,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]propanoate?
The InChIKey is XEWSRBLTPAECJD-GJVDQKBNSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12-5-6-17(13(2)14(20)21-4)7-8-18(22-9-10-23-18)15(17)16(12,3)11-19/h12-13,15H,5-10H2,1-4H3/t12-,13-,15+,16-,17+/m1/s1.
What are the key properties of methyl (2S)-2-[(3'aR,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]propanoate?
methyl (2S)-2-[(3'aR,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]propanoate has a molecular weight of 321.42 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3'aR,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]propanoate is sourced from PubChem (CID 164889826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).