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

C21H21BrO4 — CID 6637574

IUPAC(4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CC[C@H]2C(=O)C=C(C)C(=O)[C@@]2(C)[C@H]1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C21H21BrO4/c1-5-12-6-7-14-16(23)8-11(2)20(25)21(14,3)18(12)13-9-15(22)19(24)17(10-13)26-4/h5-6,8-10,14,18,24H,1,7H2,2-4H3/t14-,18+,21+/m0/s1
InChIKeyAHLSFAIPXPQIFF-FIKMYACPSA-N
MW417.30 g/mol
LogP4.48
Rot. Bonds3

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

(4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 6637574) has the molecular formula C21H21BrO4 and a molecular weight of 417.30 g/mol. Its IUPAC name is (4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID6637574
Molecular FormulaC21H21BrO4
Molecular Weight417.30 g/mol
Exact Mass416.06
IUPAC Name(4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CC[C@H]2C(=O)C=C(C)C(=O)[C@@]2(C)[C@H]1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C21H21BrO4/c1-5-12-6-7-14-16(23)8-11(2)20(25)21(14,3)18(12)13-9-15(22)19(24)17(10-13)26-4/h5-6,8-10,14,18,24H,1,7H2,2-4H3/t14-,18+,21+/m0/s1
InChIKeyAHLSFAIPXPQIFF-FIKMYACPSA-N
XLogP4.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione with MolForge

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Related Compounds

7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4620387
(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-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4624168
(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-hydroxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 3306664
(4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-5-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637555
7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4114065
(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
(4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6666401
7-ethenyl-8-(1-hydroxynaphthalen-2-yl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 3428452
7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4129839
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (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) is (4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is C=CC1=CC[C@H]2C(=O)C=C(C)C(=O)[C@@]2(C)[C@H]1c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of (4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is AHLSFAIPXPQIFF-FIKMYACPSA-N. The full InChI is InChI=1S/C21H21BrO4/c1-5-12-6-7-14-16(23)8-11(2)20(25)21(14,3)18(12)13-9-15(22)19(24)17(10-13)26-4/h5-6,8-10,14,18,24H,1,7H2,2-4H3/t14-,18+,21+/m0/s1.
What are the key properties of (4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 417.30 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 6637574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).