(4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C19H14Br4O4 — CID 6666406

IUPAC(4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CC[C@H]2C(=O)C(Br)=CC(=O)[C@@]2(Br)[C@H]1c1cc(OC)c(O)c(Br)c1Br
InChIInChI=1S/C19H14Br4O4/c1-3-8-4-5-10-17(25)11(20)7-13(24)19(10,23)14(8)9-6-12(27-2)18(26)16(22)15(9)21/h3-4,6-7,10,14,26H,1,5H2,2H3/t10-,14+,19+/m0/s1
InChIKeyZTATZIUWPBIIGQ-PJZBOPKMSA-N
MW625.93 g/mol
LogP5.71
Rot. Bonds3

About (4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione

(4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 6666406) has the molecular formula C19H14Br4O4 and a molecular weight of 625.93 g/mol. Its IUPAC name is (4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID6666406
Molecular FormulaC19H14Br4O4
Molecular Weight625.93 g/mol
Exact Mass621.76
IUPAC Name(4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CC[C@H]2C(=O)C(Br)=CC(=O)[C@@]2(Br)[C@H]1c1cc(OC)c(O)c(Br)c1Br
InChIInChI=1S/C19H14Br4O4/c1-3-8-4-5-10-17(25)11(20)7-13(24)19(10,23)14(8)9-6-12(27-2)18(26)16(22)15(9)21/h3-4,6-7,10,14,26H,1,5H2,2H3/t10-,14+,19+/m0/s1
InChIKeyZTATZIUWPBIIGQ-PJZBOPKMSA-N
XLogP5.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.93
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 6666406) is (4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione is C=CC1=CC[C@H]2C(=O)C(Br)=CC(=O)[C@@]2(Br)[C@H]1c1cc(OC)c(O)c(Br)c1Br.
What is the InChIKey of (4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is ZTATZIUWPBIIGQ-PJZBOPKMSA-N. The full InChI is InChI=1S/C19H14Br4O4/c1-3-8-4-5-10-17(25)11(20)7-13(24)19(10,23)14(8)9-6-12(27-2)18(26)16(22)15(9)21/h3-4,6-7,10,14,26H,1,5H2,2H3/t10-,14+,19+/m0/s1.
What are the key properties of (4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 625.93 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aR)-3,8a-dibromo-8-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 6666406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).