[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate

C19H23NO4 — CID 146658212

IUPAC[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate
SMILESCC(=O)ON=CCCC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21
InChIInChI=1S/C19H23NO4/c1-11-10-15-16(14(11)6-5-9-20-24-13(3)21)12(2)19(7-8-19)18(4,23)17(15)22/h9-10,23H,5-8H2,1-4H3/t18-/m0/s1
InChIKeyAVZLKDYYABDAMT-SFHVURJKSA-N
MW329.40 g/mol
LogP3.00
Rot. Bonds4

About [3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate

[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate (PubChem CID 146658212) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate.

Molecular Properties

Compound Name[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate
PubChem CID146658212
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate
SMILESCC(=O)ON=CCCC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21
InChIInChI=1S/C19H23NO4/c1-11-10-15-16(14(11)6-5-9-20-24-13(3)21)12(2)19(7-8-19)18(4,23)17(15)22/h9-10,23H,5-8H2,1-4H3/t18-/m0/s1
InChIKeyAVZLKDYYABDAMT-SFHVURJKSA-N
XLogP3.00
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate?
The IUPAC name of [3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate (CID 146658212) is [3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate.
What is the SMILES notation for [3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate?
The canonical SMILES for [3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate is CC(=O)ON=CCCC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21.
What is the InChIKey of [3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate?
The InChIKey is AVZLKDYYABDAMT-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23NO4/c1-11-10-15-16(14(11)6-5-9-20-24-13(3)21)12(2)19(7-8-19)18(4,23)17(15)22/h9-10,23H,5-8H2,1-4H3/t18-/m0/s1.
What are the key properties of [3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate?
[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate has a molecular weight of 329.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate is sourced from PubChem (CID 146658212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).