4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one

C16H19BrO3 — CID 116986455

IUPAC4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one
SMILESCC(=O)CCc1c2c(c(Br)c3c1OCCC3)OCCC2
InChIInChI=1S/C16H19BrO3/c1-10(18)6-7-12-11-4-2-9-20-16(11)14(17)13-5-3-8-19-15(12)13/h2-9H2,1H3
InChIKeyVSHLLGUQWDFBSE-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.62
Rot. Bonds3

About 4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one

4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one (PubChem CID 116986455) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is 4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one.

Molecular Properties

Compound Name4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one
PubChem CID116986455
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Name4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one
SMILESCC(=O)CCc1c2c(c(Br)c3c1OCCC3)OCCC2
InChIInChI=1S/C16H19BrO3/c1-10(18)6-7-12-11-4-2-9-20-16(11)14(17)13-5-3-8-19-15(12)13/h2-9H2,1H3
InChIKeyVSHLLGUQWDFBSE-UHFFFAOYSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one with MolForge

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Related Compounds

3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid
CID 115010184
2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile
CID 117492995
methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate
CID 116986453
1-(5-methoxy-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propan-2-one
CID 117442560
N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine
CID 116986352
1-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)ethanone
CID 115010612
5-bromo-10-(trifluoromethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene
CID 116986460
methyl 3-(8-methyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoate
CID 116986532
2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
CID 117498128
2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile
CID 58589743
2-(5-methoxy-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)ethanamine
CID 117412713
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione
CID 43608304

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one?
The IUPAC name of 4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one (CID 116986455) is 4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one.
What is the SMILES notation for 4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one?
The canonical SMILES for 4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one is CC(=O)CCc1c2c(c(Br)c3c1OCCC3)OCCC2.
What is the InChIKey of 4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one?
The InChIKey is VSHLLGUQWDFBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c1-10(18)6-7-12-11-4-2-9-20-16(11)14(17)13-5-3-8-19-15(12)13/h2-9H2,1H3.
What are the key properties of 4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one?
4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one has a molecular weight of 339.23 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one is sourced from PubChem (CID 116986455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).