(3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile

C18H19NO2 — CID 139114495

IUPAC(3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile
SMILESCC1(C)COC2(C=C3c4ccccc4C[C@H]3[C@H]2C#N)OC1
InChIInChI=1S/C18H19NO2/c1-17(2)10-20-18(21-11-17)8-15-13-6-4-3-5-12(13)7-14(15)16(18)9-19/h3-6,8,14,16H,7,10-11H2,1-2H3/t14-,16-/m1/s1
InChIKeyAXJLFOPHKKYMRB-GDBMZVCRSA-N
MW281.35 g/mol
LogP3.16
Rot. Bonds

About (3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile

(3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile (PubChem CID 139114495) has the molecular formula C18H19NO2 and a molecular weight of 281.35 g/mol. Its IUPAC name is (3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile.

Molecular Properties

Compound Name(3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile
PubChem CID139114495
Molecular FormulaC18H19NO2
Molecular Weight281.35 g/mol
Exact Mass281.14
IUPAC Name(3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile
SMILESCC1(C)COC2(C=C3c4ccccc4C[C@H]3[C@H]2C#N)OC1
InChIInChI=1S/C18H19NO2/c1-17(2)10-20-18(21-11-17)8-15-13-6-4-3-5-12(13)7-14(15)16(18)9-19/h3-6,8,14,16H,7,10-11H2,1-2H3/t14-,16-/m1/s1
InChIKeyAXJLFOPHKKYMRB-GDBMZVCRSA-N
XLogP3.16
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile?
The IUPAC name of (3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile (CID 139114495) is (3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile.
What is the SMILES notation for (3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile?
The canonical SMILES for (3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile is CC1(C)COC2(C=C3c4ccccc4C[C@H]3[C@H]2C#N)OC1.
What is the InChIKey of (3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile?
The InChIKey is AXJLFOPHKKYMRB-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H19NO2/c1-17(2)10-20-18(21-11-17)8-15-13-6-4-3-5-12(13)7-14(15)16(18)9-19/h3-6,8,14,16H,7,10-11H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of (3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile?
(3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile has a molecular weight of 281.35 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,3'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-3a,4-dihydro-3H-cyclopenta[a]indene]-3'-carbonitrile is sourced from PubChem (CID 139114495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).