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

C20H18Br2O5 — CID 6666401

IUPAC(4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-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(OC)c1
InChIInChI=1S/C20H18Br2O5/c1-4-10-5-6-12-18(24)13(21)9-16(23)20(12,22)17(10)11-7-14(26-2)19(25)15(8-11)27-3/h4-5,7-9,12,17,25H,1,6H2,2-3H3/t12-,17+,20+/m0/s1
InChIKeyVKZKOHQYVCTZRU-LCIZUOBNSA-N
MW498.17 g/mol
LogP4.19
Rot. Bonds4

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

(4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 6666401) has the molecular formula C20H18Br2O5 and a molecular weight of 498.17 g/mol. Its IUPAC name is (4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID6666401
Molecular FormulaC20H18Br2O5
Molecular Weight498.17 g/mol
Exact Mass495.95
IUPAC Name(4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-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(OC)c1
InChIInChI=1S/C20H18Br2O5/c1-4-10-5-6-12-18(24)13(21)9-16(23)20(12,22)17(10)11-7-14(26-2)19(25)15(8-11)27-3/h4-5,7-9,12,17,25H,1,6H2,2-3H3/t12-,17+,20+/m0/s1
InChIKeyVKZKOHQYVCTZRU-LCIZUOBNSA-N
XLogP4.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.17
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,8-dihydro-4aH-naphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637652
7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4114065
(4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637574
(4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637511
(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637278
(4aS,5R,8aR)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-5,8-dihydronaphthalene-1,4-dione
CID 6637734
7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4620387
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637089
(4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637593
(4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637549
7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4129839

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 6666401) is (4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-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(OC)c1.
What is the InChIKey of (4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is VKZKOHQYVCTZRU-LCIZUOBNSA-N. The full InChI is InChI=1S/C20H18Br2O5/c1-4-10-5-6-12-18(24)13(21)9-16(23)20(12,22)17(10)11-7-14(26-2)19(25)15(8-11)27-3/h4-5,7-9,12,17,25H,1,6H2,2-3H3/t12-,17+,20+/m0/s1.
What are the key properties of (4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 498.17 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 6666401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).