bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate

C28H24O8 — CID 134590867

IUPACbis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate
SMILESO=C(OCc1ccccc1)OC(=O)C1CCC(C(=O)OC(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C28H24O8/c29-25(35-27(31)33-17-19-9-3-1-4-10-19)23-15-16-24(22-14-8-7-13-21(22)23)26(30)36-28(32)34-18-20-11-5-2-6-12-20/h1-14,23-24H,15-18H2
InChIKeyXIFJEVYGWWMMAF-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.41
Rot. Bonds6

About bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate

bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate (PubChem CID 134590867) has the molecular formula C28H24O8 and a molecular weight of 488.49 g/mol. Its IUPAC name is bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate
PubChem CID134590867
Molecular FormulaC28H24O8
Molecular Weight488.49 g/mol
Exact Mass488.15
IUPAC Namebis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate
SMILESO=C(OCc1ccccc1)OC(=O)C1CCC(C(=O)OC(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C28H24O8/c29-25(35-27(31)33-17-19-9-3-1-4-10-19)23-15-16-24(22-14-8-7-13-21(22)23)26(30)36-28(32)34-18-20-11-5-2-6-12-20/h1-14,23-24H,15-18H2
InChIKeyXIFJEVYGWWMMAF-UHFFFAOYSA-N
XLogP5.41
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl phenylmethoxycarbonyl carbonate
CID 3649378
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
phenylmethoxycarbonyl acetate
CID 88811715
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
phenylmethoxycarbonyl 3-aminopropanoate
CID 174772749
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate
CID 71431336
benzyl (1-methylpiperidin-4-yl) carbonate
CID 58676243

Frequently Asked Questions

What is the IUPAC name of bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate?
The IUPAC name of bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate (CID 134590867) is bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate.
What is the SMILES notation for bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate?
The canonical SMILES for bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate is O=C(OCc1ccccc1)OC(=O)C1CCC(C(=O)OC(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate?
The InChIKey is XIFJEVYGWWMMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O8/c29-25(35-27(31)33-17-19-9-3-1-4-10-19)23-15-16-24(22-14-8-7-13-21(22)23)26(30)36-28(32)34-18-20-11-5-2-6-12-20/h1-14,23-24H,15-18H2.
What are the key properties of bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate?
bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate has a molecular weight of 488.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate is sourced from PubChem (CID 134590867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).