(3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one

C24H37NO4 — CID 11047739

IUPAC(3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one
SMILESCC(C)CC(C/C=C1\CC(CNO)(COCc2ccccc2)OC1=O)CC(C)C
InChIInChI=1S/C24H37NO4/c1-18(2)12-21(13-19(3)4)10-11-22-14-24(16-25-27,29-23(22)26)17-28-15-20-8-6-5-7-9-20/h5-9,11,18-19,21,25,27H,10,12-17H2,1-4H3/b22-11+
InChIKeyKWGDIRVVVZGSOQ-SSDVNMTOSA-N
MW403.56 g/mol
LogP4.89
Rot. Bonds12

About (3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one

(3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one (PubChem CID 11047739) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is (3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one
PubChem CID11047739
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Name(3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one
SMILESCC(C)CC(C/C=C1\CC(CNO)(COCc2ccccc2)OC1=O)CC(C)C
InChIInChI=1S/C24H37NO4/c1-18(2)12-21(13-19(3)4)10-11-22-14-24(16-25-27,29-23(22)26)17-28-15-20-8-6-5-7-9-20/h5-9,11,18-19,21,25,27H,10,12-17H2,1-4H3/b22-11+
InChIKeyKWGDIRVVVZGSOQ-SSDVNMTOSA-N
XLogP4.89
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one
CID 102071497
(3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one
CID 11250643
(3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione
CID 11504183
(3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one
CID 11624847
[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate
CID 11592238
[(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate
CID 154693643
[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate
CID 154693954
[(2R,4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 10792237
[(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 23256319
(3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one
CID 11685237
[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
CID 11496911
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one
CID 11764436

Frequently Asked Questions

What is the IUPAC name of (3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one?
The IUPAC name of (3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one (CID 11047739) is (3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one.
What is the SMILES notation for (3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one?
The canonical SMILES for (3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one is CC(C)CC(C/C=C1\CC(CNO)(COCc2ccccc2)OC1=O)CC(C)C.
What is the InChIKey of (3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one?
The InChIKey is KWGDIRVVVZGSOQ-SSDVNMTOSA-N. The full InChI is InChI=1S/C24H37NO4/c1-18(2)12-21(13-19(3)4)10-11-22-14-24(16-25-27,29-23(22)26)17-28-15-20-8-6-5-7-9-20/h5-9,11,18-19,21,25,27H,10,12-17H2,1-4H3/b22-11+.
What are the key properties of (3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one?
(3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one has a molecular weight of 403.56 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one is sourced from PubChem (CID 11047739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).