4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one

C18H17Br2NO7 — CID 14559865

IUPAC4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=Nc2cc(Br)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Br)c2)C=C1
InChIInChI=1S/C18H17Br2NO7/c19-11-5-9(21-8-1-3-10(23)4-2-8)6-12(20)17(11)28-18-16(26)15(25)14(24)13(7-22)27-18/h1-6,13-16,18,22,24-26H,7H2/t13-,14-,15+,16-,18+/m1/s1
InChIKeyZVFYTPFCNFTRBP-QFXBJFAPSA-N
MW519.14 g/mol
LogP1.16
Rot. Bonds4

About 4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one

4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one (PubChem CID 14559865) has the molecular formula C18H17Br2NO7 and a molecular weight of 519.14 g/mol. Its IUPAC name is 4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one
PubChem CID14559865
Molecular FormulaC18H17Br2NO7
Molecular Weight519.14 g/mol
Exact Mass516.94
IUPAC Name4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=Nc2cc(Br)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Br)c2)C=C1
InChIInChI=1S/C18H17Br2NO7/c19-11-5-9(21-8-1-3-10(23)4-2-8)6-12(20)17(11)28-18-16(26)15(25)14(24)13(7-22)27-18/h1-6,13-16,18,22,24-26H,7H2/t13-,14-,15+,16-,18+/m1/s1
InChIKeyZVFYTPFCNFTRBP-QFXBJFAPSA-N
XLogP1.16
TPSA128.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.14
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one (CID 14559865) is 4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one is O=C1C=CC(=Nc2cc(Br)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Br)c2)C=C1.
What is the InChIKey of 4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one?
The InChIKey is ZVFYTPFCNFTRBP-QFXBJFAPSA-N. The full InChI is InChI=1S/C18H17Br2NO7/c19-11-5-9(21-8-1-3-10(23)4-2-8)6-12(20)17(11)28-18-16(26)15(25)14(24)13(7-22)27-18/h1-6,13-16,18,22,24-26H,7H2/t13-,14-,15+,16-,18+/m1/s1.
What are the key properties of 4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one?
4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one has a molecular weight of 519.14 g/mol, XLogP of 1.16, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14559865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).