1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate

C33H39NO8 — CID 18335216

IUPAC1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(CC(C)(C)C(=O)O/N=C/c1c2ccccc2cc2ccccc12)C(=O)OCCO)C(=O)OCC1CO1
InChIInChI=1S/C33H39NO8/c1-5-33(4,31(38)41-21-25-20-40-25)18-24(29(36)39-15-14-35)17-32(2,3)30(37)42-34-19-28-26-12-8-6-10-22(26)16-23-11-7-9-13-27(23)28/h6-13,16,19,24-25,35H,5,14-15,17-18,20-21H2,1-4H3/b34-19+
InChIKeyKVOKMKWGSKLBEO-ALQBTCKLSA-N
MW577.67 g/mol
LogP5.19
Rot. Bonds14

About 1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate

1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 18335216) has the molecular formula C33H39NO8 and a molecular weight of 577.67 g/mol. Its IUPAC name is 1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
PubChem CID18335216
Molecular FormulaC33H39NO8
Molecular Weight577.67 g/mol
Exact Mass577.27
IUPAC Name1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(CC(C)(C)C(=O)O/N=C/c1c2ccccc2cc2ccccc12)C(=O)OCCO)C(=O)OCC1CO1
InChIInChI=1S/C33H39NO8/c1-5-33(4,31(38)41-21-25-20-40-25)18-24(29(36)39-15-14-35)17-32(2,3)30(37)42-34-19-28-26-12-8-6-10-22(26)16-23-11-7-9-13-27(23)28/h6-13,16,19,24-25,35H,5,14-15,17-18,20-21H2,1-4H3/b34-19+
InChIKeyKVOKMKWGSKLBEO-ALQBTCKLSA-N
XLogP5.19
TPSA124.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate
CID 172916457
1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate
CID 20577546
8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate
CID 59921372
5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
CID 59063122
5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 129174162
5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate
CID 59113787
1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate
CID 129175221
oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate
CID 21350463
oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate
CID 23386527
oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate
CID 58864080
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
CID 90244525
9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate
CID 123712961

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate (CID 18335216) is 1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(CC(C)(C)C(=O)O/N=C/c1c2ccccc2cc2ccccc12)C(=O)OCCO)C(=O)OCC1CO1.
What is the InChIKey of 1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The InChIKey is KVOKMKWGSKLBEO-ALQBTCKLSA-N. The full InChI is InChI=1S/C33H39NO8/c1-5-33(4,31(38)41-21-25-20-40-25)18-24(29(36)39-15-14-35)17-32(2,3)30(37)42-34-19-28-26-12-8-6-10-22(26)16-23-11-7-9-13-27(23)28/h6-13,16,19,24-25,35H,5,14-15,17-18,20-21H2,1-4H3/b34-19+.
What are the key properties of 1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 577.67 g/mol, XLogP of 5.19, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 18335216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).