(4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile

C16H21NO3 — CID 138660413

IUPAC(4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)CC3(CC[C@@H]12)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/h8,12H,4-7,10H2,1-3H3/t12-,15+/m0/s1
InChIKeyWSIPRIURGWGRAP-SWLSCSKDSA-N
MW275.35 g/mol
LogP2.59
Rot. Bonds

About (4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile

(4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile (PubChem CID 138660413) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile.

Molecular Properties

Compound Name(4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile
PubChem CID138660413
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)CC3(CC[C@@H]12)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/h8,12H,4-7,10H2,1-3H3/t12-,15+/m0/s1
InChIKeyWSIPRIURGWGRAP-SWLSCSKDSA-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

Analyze (4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile?
The IUPAC name of (4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile (CID 138660413) is (4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile.
What is the SMILES notation for (4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile?
The canonical SMILES for (4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)CC3(CC[C@@H]12)OCCO3.
What is the InChIKey of (4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile?
The InChIKey is WSIPRIURGWGRAP-SWLSCSKDSA-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/h8,12H,4-7,10H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of (4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile?
(4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-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 (4'aR,8'aS)-4',4',8'a-trimethyl-3'-oxospiro[1,3-dioxolane-2,7'-4a,5,6,8-tetrahydronaphthalene]-2'-carbonitrile is sourced from PubChem (CID 138660413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).