bis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate

C35H24O6 — CID 88949395

IUPACbis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate
SMILESO=C(OCc1c2ccccc2cc2ccccc12)C1OC(=O)C1C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C35H24O6/c36-33(39-19-29-25-13-5-1-9-21(25)17-22-10-2-6-14-26(22)29)31-32(41-34(31)37)35(38)40-20-30-27-15-7-3-11-23(27)18-24-12-4-8-16-28(24)30/h1-18,31-32H,19-20H2
InChIKeyUQGUSCYXJYIAAN-UHFFFAOYSA-N
MW540.57 g/mol
LogP6.63
Rot. Bonds6

About bis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate

bis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate (PubChem CID 88949395) has the molecular formula C35H24O6 and a molecular weight of 540.57 g/mol. Its IUPAC name is bis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate
PubChem CID88949395
Molecular FormulaC35H24O6
Molecular Weight540.57 g/mol
Exact Mass540.16
IUPAC Namebis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate
SMILESO=C(OCc1c2ccccc2cc2ccccc12)C1OC(=O)C1C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C35H24O6/c36-33(39-19-29-25-13-5-1-9-21(25)17-22-10-2-6-14-26(22)29)31-32(41-34(31)37)35(38)40-20-30-27-15-7-3-11-23(27)18-24-12-4-8-16-28(24)30/h1-18,31-32H,19-20H2
InChIKeyUQGUSCYXJYIAAN-UHFFFAOYSA-N
XLogP6.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

anthracen-9-ylmethyl acetate
CID 27876
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
anthracen-9-ylmethyl N-methylcarbamate
CID 90378707
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293
tetracen-5-ylmethyl 2-methylprop-2-enoate
CID 59584223
anthracen-9-ylmethyl 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate
CID 101168838
(2-oxooxolan-3-yl) 2-(anthracen-9-ylmethoxy)acetate
CID 88949546
(4-oxooxetan-2-yl)methyl anthracene-9-carboxylate
CID 88949471
1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate
CID 129175221
1-(anthracen-9-ylmethoxy)pyridin-4-one
CID 102373745
2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87412420

Frequently Asked Questions

What is the IUPAC name of bis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate?
The IUPAC name of bis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate (CID 88949395) is bis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate.
What is the SMILES notation for bis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate?
The canonical SMILES for bis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate is O=C(OCc1c2ccccc2cc2ccccc12)C1OC(=O)C1C(=O)OCc1c2ccccc2cc2ccccc12.
What is the InChIKey of bis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate?
The InChIKey is UQGUSCYXJYIAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24O6/c36-33(39-19-29-25-13-5-1-9-21(25)17-22-10-2-6-14-26(22)29)31-32(41-34(31)37)35(38)40-20-30-27-15-7-3-11-23(27)18-24-12-4-8-16-28(24)30/h1-18,31-32H,19-20H2.
What are the key properties of bis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate?
bis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate has a molecular weight of 540.57 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(anthracen-9-ylmethyl) 4-oxooxetane-2,3-dicarboxylate is sourced from PubChem (CID 88949395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).