8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile

C17H23NO2 — CID 3345954

IUPAC8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile
SMILESC=C(C)C1C=C2CC3(CCC2(C)C(C#N)C1)OCCO3
InChIInChI=1S/C17H23NO2/c1-12(2)13-8-14-10-17(19-6-7-20-17)5-4-16(14,3)15(9-13)11-18/h8,13,15H,1,4-7,9-10H2,2-3H3
InChIKeyVHVPWZSMFUDSIL-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.58
Rot. Bonds1

About 8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile

8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile (PubChem CID 3345954) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile.

Molecular Properties

Compound Name8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile
PubChem CID3345954
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile
SMILESC=C(C)C1C=C2CC3(CCC2(C)C(C#N)C1)OCCO3
InChIInChI=1S/C17H23NO2/c1-12(2)13-8-14-10-17(19-6-7-20-17)5-4-16(14,3)15(9-13)11-18/h8,13,15H,1,4-7,9-10H2,2-3H3
InChIKeyVHVPWZSMFUDSIL-UHFFFAOYSA-N
XLogP3.58
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 3782755
(8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
CID 11872704
1-[(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 131882874
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]prop-2-en-1-ol
CID 165343755
(8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 70517972
(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
CID 125113831
(1R,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
CID 125113830
[(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate
CID 54771449
(8'S,10'S,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 13038599
CID 11872269
CID 11872269
(8'S,9'S,10'R,13'R,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11890892
CID 40544151
CID 40544151

Frequently Asked Questions

What is the IUPAC name of 8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile?
The IUPAC name of 8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile (CID 3345954) is 8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile.
What is the SMILES notation for 8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile?
The canonical SMILES for 8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile is C=C(C)C1C=C2CC3(CCC2(C)C(C#N)C1)OCCO3.
What is the InChIKey of 8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile?
The InChIKey is VHVPWZSMFUDSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12(2)13-8-14-10-17(19-6-7-20-17)5-4-16(14,3)15(9-13)11-18/h8,13,15H,1,4-7,9-10H2,2-3H3.
What are the key properties of 8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile?
8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile has a molecular weight of 273.38 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile is sourced from PubChem (CID 3345954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).