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

C17H23NO2 — CID 7103238

IUPAC(1S,3S,8aR)-8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile
SMILESC=C(C)[C@@H]1C=C2CC3(CC[C@]2(C)[C@@H](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/t13-,15-,16+/m1/s1
InChIKeyVHVPWZSMFUDSIL-BMFZPTHFSA-N
MW273.38 g/mol
LogP3.58
Rot. Bonds1

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

(1S,3S,8aR)-8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile (PubChem CID 7103238) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (1S,3S,8aR)-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 Name(1S,3S,8aR)-8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile
PubChem CID7103238
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(1S,3S,8aR)-8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile
SMILESC=C(C)[C@@H]1C=C2CC3(CC[C@]2(C)[C@@H](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/t13-,15-,16+/m1/s1
InChIKeyVHVPWZSMFUDSIL-BMFZPTHFSA-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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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8aR)-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 (1S,3S,8aR)-8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile (CID 7103238) is (1S,3S,8aR)-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 (1S,3S,8aR)-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 (1S,3S,8aR)-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)[C@@H]1C=C2CC3(CC[C@]2(C)[C@@H](C#N)C1)OCCO3.
What is the InChIKey of (1S,3S,8aR)-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-BMFZPTHFSA-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/t13-,15-,16+/m1/s1.
What are the key properties of (1S,3S,8aR)-8a-methyl-3-prop-1-en-2-ylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-carbonitrile?
(1S,3S,8aR)-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 (1S,3S,8aR)-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 7103238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).