4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile

C18H21NO2 — CID 146658252

IUPAC4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile
SMILESCC1=C(CCCC#N)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C18H21NO2/c1-11-10-14-15(13(11)6-4-5-9-19)12(2)18(7-8-18)17(3,21)16(14)20/h10,21H,4-8H2,1-3H3/t17-/m0/s1
InChIKeyKOYMLWOQUQCBGT-KRWDZBQOSA-N
MW283.37 g/mol
LogP3.37
Rot. Bonds3

About 4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile

4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile (PubChem CID 146658252) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile.

Molecular Properties

Compound Name4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile
PubChem CID146658252
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile
SMILESCC1=C(CCCC#N)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C18H21NO2/c1-11-10-14-15(13(11)6-4-5-9-19)12(2)18(7-8-18)17(3,21)16(14)20/h10,21H,4-8H2,1-3H3/t17-/m0/s1
InChIKeyKOYMLWOQUQCBGT-KRWDZBQOSA-N
XLogP3.37
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile?
The IUPAC name of 4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile (CID 146658252) is 4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile.
What is the SMILES notation for 4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile?
The canonical SMILES for 4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile is CC1=C(CCCC#N)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.
What is the InChIKey of 4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile?
The InChIKey is KOYMLWOQUQCBGT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO2/c1-11-10-14-15(13(11)6-4-5-9-19)12(2)18(7-8-18)17(3,21)16(14)20/h10,21H,4-8H2,1-3H3/t17-/m0/s1.
What are the key properties of 4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile?
4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile has a molecular weight of 283.37 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]butanenitrile is sourced from PubChem (CID 146658252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).