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

C20H19BrO3 — CID 6637593

IUPAC(4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CC[C@H]2C(=O)C(C)=CC(=O)[C@@]2(C)[C@H]1c1cc(Br)ccc1O
InChIInChI=1S/C20H19BrO3/c1-4-12-5-7-15-19(24)11(2)9-17(23)20(15,3)18(12)14-10-13(21)6-8-16(14)22/h4-6,8-10,15,18,22H,1,7H2,2-3H3/t15-,18+,20-/m0/s1
InChIKeyRMTMHEQROBYIID-CVAIRZPRSA-N
MW387.27 g/mol
LogP4.47
Rot. Bonds2

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

(4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 6637593) has the molecular formula C20H19BrO3 and a molecular weight of 387.27 g/mol. Its IUPAC name is (4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID6637593
Molecular FormulaC20H19BrO3
Molecular Weight387.27 g/mol
Exact Mass386.05
IUPAC Name(4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CC[C@H]2C(=O)C(C)=CC(=O)[C@@]2(C)[C@H]1c1cc(Br)ccc1O
InChIInChI=1S/C20H19BrO3/c1-4-12-5-7-15-19(24)11(2)9-17(23)20(15,3)18(12)14-10-13(21)6-8-16(14)22/h4-6,8-10,15,18,22H,1,7H2,2-3H3/t15-,18+,20-/m0/s1
InChIKeyRMTMHEQROBYIID-CVAIRZPRSA-N
XLogP4.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 6637593) is (4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is C=CC1=CC[C@H]2C(=O)C(C)=CC(=O)[C@@]2(C)[C@H]1c1cc(Br)ccc1O.
What is the InChIKey of (4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is RMTMHEQROBYIID-CVAIRZPRSA-N. The full InChI is InChI=1S/C20H19BrO3/c1-4-12-5-7-15-19(24)11(2)9-17(23)20(15,3)18(12)14-10-13(21)6-8-16(14)22/h4-6,8-10,15,18,22H,1,7H2,2-3H3/t15-,18+,20-/m0/s1.
What are the key properties of (4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 387.27 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 6637593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).