(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

C16H21NO4 — CID 153280878

IUPAC(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
SMILESC[C@@H]1CC[C@@]2(C#N)CCC3(OCCO3)[C@H]2[C@]1(C)C(=O)C=O
InChIInChI=1S/C16H21NO4/c1-11-3-4-15(10-17)5-6-16(20-7-8-21-16)13(15)14(11,2)12(19)9-18/h9,11,13H,3-8H2,1-2H3/t11-,13+,14+,15+/m1/s1
InChIKeyFTHNACUDLNTHBG-UNQGMJICSA-N
MW291.35 g/mol
LogP1.85
Rot. Bonds2

About (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

(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 (PubChem CID 153280878) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153280878
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(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
SMILESC[C@@H]1CC[C@@]2(C#N)CCC3(OCCO3)[C@H]2[C@]1(C)C(=O)C=O
InChIInChI=1S/C16H21NO4/c1-11-3-4-15(10-17)5-6-16(20-7-8-21-16)13(15)14(11,2)12(19)9-18/h9,11,13H,3-8H2,1-2H3/t11-,13+,14+,15+/m1/s1
InChIKeyFTHNACUDLNTHBG-UNQGMJICSA-N
XLogP1.85
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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
(3aS,6R,7R,7aR)-6,7-dimethyl-3a-((S)-1-oxopropan-2-yl)octahydrospiro[indene-1,2'-[1,3]dioxolane]-7-carbaldehyde
CID 164889863
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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@]2(C#N)CCC3(OCCO3)[C@H]2[C@]1(C)C(=O)C=O.
What is the InChIKey of (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?
The InChIKey is FTHNACUDLNTHBG-UNQGMJICSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-3-4-15(10-17)5-6-16(20-7-8-21-16)13(15)14(11,2)12(19)9-18/h9,11,13H,3-8H2,1-2H3/t11-,13+,14+,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 291.35 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153280878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).