methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate

C14H15BrO4 — CID 116986453

IUPACmethyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate
SMILESCOC(=O)c1c2c(c(Br)c3c1OCCC3)OCCC2
InChIInChI=1S/C14H15BrO4/c1-17-14(16)10-8-4-2-7-19-13(8)11(15)9-5-3-6-18-12(9)10/h2-7H2,1H3
InChIKeyYACRRCXKJXVNIN-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.89
Rot. Bonds1

About methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate

methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate (PubChem CID 116986453) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate
PubChem CID116986453
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Namemethyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate
SMILESCOC(=O)c1c2c(c(Br)c3c1OCCC3)OCCC2
InChIInChI=1S/C14H15BrO4/c1-17-14(16)10-8-4-2-7-19-13(8)11(15)9-5-3-6-18-12(9)10/h2-7H2,1H3
InChIKeyYACRRCXKJXVNIN-UHFFFAOYSA-N
XLogP2.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate with MolForge

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Related Compounds

methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate
CID 116986374
dimethyl 5-hydroxy-3,4-dihydro-2H-chromene-7,8-dicarboxylate
CID 10539657
1-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)ethanone
CID 115010612
4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one
CID 116986455
5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid
CID 116986778
5-bromo-10-(trifluoromethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene
CID 116986460
ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate
CID 101370006
methyl 7-bromo-5-fluoro-2,3-dihydro-1H-indene-4-carboxylate
CID 171487907
methyl 6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 14089449
dimethyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate
CID 151611758
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
CID 131617097
2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile
CID 117492995

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate?
The IUPAC name of methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate (CID 116986453) is methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate.
What is the SMILES notation for methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate?
The canonical SMILES for methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate is COC(=O)c1c2c(c(Br)c3c1OCCC3)OCCC2.
What is the InChIKey of methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate?
The InChIKey is YACRRCXKJXVNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-17-14(16)10-8-4-2-7-19-13(8)11(15)9-5-3-6-18-12(9)10/h2-7H2,1H3.
What are the key properties of methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate?
methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate has a molecular weight of 327.17 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate is sourced from PubChem (CID 116986453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).