(5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one

C15H17NO2 — CID 118439880

IUPAC(5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
SMILESCC1=C(C=NO)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C15H17NO2/c1-8-6-11-13(12(8)7-16-18)9(2)15(4-5-15)10(3)14(11)17/h6-7,10,18H,4-5H2,1-3H3/t10-/m1/s1
InChIKeyXIFTUWHXKFVFLP-SNVBAGLBSA-N
MW243.31 g/mol
LogP3.02
Rot. Bonds1

About (5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one

(5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one (PubChem CID 118439880) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name(5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
PubChem CID118439880
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
SMILESCC1=C(C=NO)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C15H17NO2/c1-8-6-11-13(12(8)7-16-18)9(2)15(4-5-15)10(3)14(11)17/h6-7,10,18H,4-5H2,1-3H3/t10-/m1/s1
InChIKeyXIFTUWHXKFVFLP-SNVBAGLBSA-N
XLogP3.02
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
CID 118439883
3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate
CID 121458934
2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate
CID 118440053
5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
CID 156549604
5-oxo-5-[[(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methoxy]pentanoic acid
CID 118440092
4,5-dimethylspiro[2.4]hept-5-en-7-one
CID 102097578
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
4-hydroxy-1,8-dimethylspiro[4.5]dec-8-en-10-one
CID 71439092
[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate
CID 146658212
7-methyl-5-triethylsilyloxyspiro[5H-indene-6,1'-cyclopropane]-4-one
CID 10590510
6-acetyl-3,5-dimethylcyclohex-2-en-1-one
CID 3613524
(4aS,5S,8R)-3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 90683034

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
The IUPAC name of (5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one (CID 118439880) is (5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one.
What is the SMILES notation for (5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
The canonical SMILES for (5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one is CC1=C(C=NO)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1.
What is the InChIKey of (5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
The InChIKey is XIFTUWHXKFVFLP-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17NO2/c1-8-6-11-13(12(8)7-16-18)9(2)15(4-5-15)10(3)14(11)17/h6-7,10,18H,4-5H2,1-3H3/t10-/m1/s1.
What are the key properties of (5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
(5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one has a molecular weight of 243.31 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one is sourced from PubChem (CID 118439880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).