(5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one

C17H21NO2 — CID 118440026

IUPAC(5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
SMILESCC1=C(CCC=NO)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C17H21NO2/c1-10-9-14-15(13(10)5-4-8-18-20)11(2)17(6-7-17)12(3)16(14)19/h8-9,12,20H,4-7H2,1-3H3/t12-/m1/s1
InChIKeyXPUPDDQWIQDQQG-GFCCVEGCSA-N
MW271.36 g/mol
LogP3.80
Rot. Bonds3

About (5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one

(5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one (PubChem CID 118440026) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name(5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
PubChem CID118440026
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
SMILESCC1=C(CCC=NO)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C17H21NO2/c1-10-9-14-15(13(10)5-4-8-18-20)11(2)17(6-7-17)12(3)16(14)19/h8-9,12,20H,4-7H2,1-3H3/t12-/m1/s1
InChIKeyXPUPDDQWIQDQQG-GFCCVEGCSA-N
XLogP3.80
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
The IUPAC name of (5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one (CID 118440026) is (5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one.
What is the SMILES notation for (5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
The canonical SMILES for (5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one is CC1=C(CCC=NO)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1.
What is the InChIKey of (5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
The InChIKey is XPUPDDQWIQDQQG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21NO2/c1-10-9-14-15(13(10)5-4-8-18-20)11(2)17(6-7-17)12(3)16(14)19/h8-9,12,20H,4-7H2,1-3H3/t12-/m1/s1.
What are the key properties of (5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
(5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one has a molecular weight of 271.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one is sourced from PubChem (CID 118440026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).