(8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile

C16H21NO3 — CID 138660909

IUPAC(8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)C[C@]2(C)CC3(CC=C12)OCCO3
InChIInChI=1S/C16H21NO3/c1-14(2)12-4-5-16(19-6-7-20-16)10-15(12,3)8-11(9-17)13(14)18/h4,11H,5-8,10H2,1-3H3/t11?,15-/m1/s1
InChIKeyHDWZTVCBNHEYJL-JOPIAHFSSA-N
MW275.35 g/mol
LogP2.59
Rot. Bonds

About (8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile

(8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile (PubChem CID 138660909) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile.

Molecular Properties

Compound Name(8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile
PubChem CID138660909
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)C[C@]2(C)CC3(CC=C12)OCCO3
InChIInChI=1S/C16H21NO3/c1-14(2)12-4-5-16(19-6-7-20-16)10-15(12,3)8-11(9-17)13(14)18/h4,11H,5-8,10H2,1-3H3/t11?,15-/m1/s1
InChIKeyHDWZTVCBNHEYJL-JOPIAHFSSA-N
XLogP2.59
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile?
The IUPAC name of (8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile (CID 138660909) is (8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile.
What is the SMILES notation for (8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile?
The canonical SMILES for (8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile is CC1(C)C(=O)C(C#N)C[C@]2(C)CC3(CC=C12)OCCO3.
What is the InChIKey of (8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile?
The InChIKey is HDWZTVCBNHEYJL-JOPIAHFSSA-N. The full InChI is InChI=1S/C16H21NO3/c1-14(2)12-4-5-16(19-6-7-20-16)10-15(12,3)8-11(9-17)13(14)18/h4,11H,5-8,10H2,1-3H3/t11?,15-/m1/s1.
What are the key properties of (8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile?
(8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile has a molecular weight of 275.35 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile is sourced from PubChem (CID 138660909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).