(4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile

C13H19NO2 — CID 44725299

IUPAC(4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile
SMILESN#C[C@]12CCCCC1CCC1(C2)OCCO1
InChIInChI=1S/C13H19NO2/c14-10-12-5-2-1-3-11(12)4-6-13(9-12)15-7-8-16-13/h11H,1-9H2/t11?,12-/m1/s1
InChIKeyXDZWVZVEAHGFPL-PIJUOVFKSA-N
MW221.30 g/mol
LogP2.61
Rot. Bonds

About (4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile

(4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile (PubChem CID 44725299) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile.

Molecular Properties

Compound Name(4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile
PubChem CID44725299
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile
SMILESN#C[C@]12CCCCC1CCC1(C2)OCCO1
InChIInChI=1S/C13H19NO2/c14-10-12-5-2-1-3-11(12)4-6-13(9-12)15-7-8-16-13/h11H,1-9H2/t11?,12-/m1/s1
InChIKeyXDZWVZVEAHGFPL-PIJUOVFKSA-N
XLogP2.61
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile?
The IUPAC name of (4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile (CID 44725299) is (4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile.
What is the SMILES notation for (4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile?
The canonical SMILES for (4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile is N#C[C@]12CCCCC1CCC1(C2)OCCO1.
What is the InChIKey of (4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile?
The InChIKey is XDZWVZVEAHGFPL-PIJUOVFKSA-N. The full InChI is InChI=1S/C13H19NO2/c14-10-12-5-2-1-3-11(12)4-6-13(9-12)15-7-8-16-13/h11H,1-9H2/t11?,12-/m1/s1.
What are the key properties of (4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile?
(4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile has a molecular weight of 221.30 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile is sourced from PubChem (CID 44725299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).