(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

C14H19NO3 — CID 123866747

IUPAC(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
SMILESN#C[C@H]1CCC[C@@]2(CC=O)CCC3(OCCO3)[C@@H]12
InChIInChI=1S/C14H19NO3/c15-10-11-2-1-3-13(6-7-16)4-5-14(12(11)13)17-8-9-18-14/h7,11-12H,1-6,8-9H2/t11-,12+,13+/m1/s1
InChIKeySZUJTWJVZIKCIR-AGIUHOORSA-N
MW249.31 g/mol
LogP2.04
Rot. Bonds2

About (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

(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 (PubChem CID 123866747) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123866747
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(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
SMILESN#C[C@H]1CCC[C@@]2(CC=O)CCC3(OCCO3)[C@@H]12
InChIInChI=1S/C14H19NO3/c15-10-11-2-1-3-13(6-7-16)4-5-14(12(11)13)17-8-9-18-14/h7,11-12H,1-6,8-9H2/t11-,12+,13+/m1/s1
InChIKeySZUJTWJVZIKCIR-AGIUHOORSA-N
XLogP2.04
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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 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 (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
7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde
CID 58048719
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
methyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate
CID 146260817
(3'aR,6'R,7'R,7'aR)-6',7'-dimethyl-7'-oxaldehydoylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-carbonitrile
CID 153280878
(3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde
CID 11160129

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@H]1CCC[C@@]2(CC=O)CCC3(OCCO3)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is SZUJTWJVZIKCIR-AGIUHOORSA-N. The full InChI is InChI=1S/C14H19NO3/c15-10-11-2-1-3-13(6-7-16)4-5-14(12(11)13)17-8-9-18-14/h7,11-12H,1-6,8-9H2/t11-,12+,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 249.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123866747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).