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

C20H19BrO4 — CID 6637511

IUPAC(4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CC[C@H]2C(=O)C(C)=CC(=O)[C@@]2(Br)[C@H]1c1ccc(OC)cc1O
InChIInChI=1S/C20H19BrO4/c1-4-12-5-8-15-19(24)11(2)9-17(23)20(15,21)18(12)14-7-6-13(25-3)10-16(14)22/h4-7,9-10,15,18,22H,1,8H2,2-3H3/t15-,18+,20+/m0/s1
InChIKeyNNKUSNYMWHROLR-QKYXUNIQSA-N
MW403.27 g/mol
LogP3.85
Rot. Bonds3

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

(4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 6637511) has the molecular formula C20H19BrO4 and a molecular weight of 403.27 g/mol. Its IUPAC name is (4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID6637511
Molecular FormulaC20H19BrO4
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name(4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CC[C@H]2C(=O)C(C)=CC(=O)[C@@]2(Br)[C@H]1c1ccc(OC)cc1O
InChIInChI=1S/C20H19BrO4/c1-4-12-5-8-15-19(24)11(2)9-17(23)20(15,21)18(12)14-7-6-13(25-3)10-16(14)22/h4-7,9-10,15,18,22H,1,8H2,2-3H3/t15-,18+,20+/m0/s1
InChIKeyNNKUSNYMWHROLR-QKYXUNIQSA-N
XLogP3.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 6637511) is (4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione is C=CC1=CC[C@H]2C(=O)C(C)=CC(=O)[C@@]2(Br)[C@H]1c1ccc(OC)cc1O.
What is the InChIKey of (4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is NNKUSNYMWHROLR-QKYXUNIQSA-N. The full InChI is InChI=1S/C20H19BrO4/c1-4-12-5-8-15-19(24)11(2)9-17(23)20(15,21)18(12)14-7-6-13(25-3)10-16(14)22/h4-7,9-10,15,18,22H,1,8H2,2-3H3/t15-,18+,20+/m0/s1.
What are the key properties of (4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 403.27 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 6637511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).