bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate

C18H16O6 — CID 87282021

IUPACbis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate
SMILESO=C(OCC1CO1)c1cccc2cccc(C(=O)OCC3CO3)c12
InChIInChI=1S/C18H16O6/c19-17(23-9-12-7-21-12)14-5-1-3-11-4-2-6-15(16(11)14)18(20)24-10-13-8-22-13/h1-6,12-13H,7-10H2
InChIKeyZXETZTDFLBQTPG-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.95
Rot. Bonds6

About bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate

bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate (PubChem CID 87282021) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate
PubChem CID87282021
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Namebis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate
SMILESO=C(OCC1CO1)c1cccc2cccc(C(=O)OCC3CO3)c12
InChIInChI=1S/C18H16O6/c19-17(23-9-12-7-21-12)14-5-1-3-11-4-2-6-15(16(11)14)18(20)24-10-13-8-22-13/h1-6,12-13H,7-10H2
InChIKeyZXETZTDFLBQTPG-UHFFFAOYSA-N
XLogP1.95
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
CID 22600264
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
[(2R)-oxiran-2-yl]methyl 2-bromobenzoate
CID 39733858
5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 153325311
2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
CID 18705392
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene
CID 174602461
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] benzene-1,2-dicarboxylate
CID 165344136
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317

Frequently Asked Questions

What is the IUPAC name of bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate?
The IUPAC name of bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate (CID 87282021) is bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate?
The canonical SMILES for bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate is O=C(OCC1CO1)c1cccc2cccc(C(=O)OCC3CO3)c12.
What is the InChIKey of bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate?
The InChIKey is ZXETZTDFLBQTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c19-17(23-9-12-7-21-12)14-5-1-3-11-4-2-6-15(16(11)14)18(20)24-10-13-8-22-13/h1-6,12-13H,7-10H2.
What are the key properties of bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate?
bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate has a molecular weight of 328.32 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate is sourced from PubChem (CID 87282021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).