(4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione

C18H12Cl4O3 — CID 6637724

IUPAC(4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)C(Cl)=C(Cl)C(=O)[C@@]2(Cl)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C18H12Cl4O3/c1-2-9-7-8-17(21)15(24)13(19)14(20)16(25)18(17,22)12(9)10-3-5-11(23)6-4-10/h2-7,12,23H,1,8H2/t12-,17-,18+/m1/s1
InChIKeySYKJFSHLDJVCPU-PJSAGSTRSA-N
MW418.10 g/mol
LogP4.79
Rot. Bonds2

About (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione

(4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione (PubChem CID 6637724) has the molecular formula C18H12Cl4O3 and a molecular weight of 418.10 g/mol. Its IUPAC name is (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione
PubChem CID6637724
Molecular FormulaC18H12Cl4O3
Molecular Weight418.10 g/mol
Exact Mass415.95
IUPAC Name(4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)C(Cl)=C(Cl)C(=O)[C@@]2(Cl)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C18H12Cl4O3/c1-2-9-7-8-17(21)15(24)13(19)14(20)16(25)18(17,22)12(9)10-3-5-11(23)6-4-10/h2-7,12,23H,1,8H2/t12-,17-,18+/m1/s1
InChIKeySYKJFSHLDJVCPU-PJSAGSTRSA-N
XLogP4.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.10
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione?
The IUPAC name of (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione (CID 6637724) is (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione.
What is the SMILES notation for (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione?
The canonical SMILES for (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione is C=CC1=CC[C@@]2(Cl)C(=O)C(Cl)=C(Cl)C(=O)[C@@]2(Cl)[C@H]1c1ccc(O)cc1.
What is the InChIKey of (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione?
The InChIKey is SYKJFSHLDJVCPU-PJSAGSTRSA-N. The full InChI is InChI=1S/C18H12Cl4O3/c1-2-9-7-8-17(21)15(24)13(19)14(20)16(25)18(17,22)12(9)10-3-5-11(23)6-4-10/h2-7,12,23H,1,8H2/t12-,17-,18+/m1/s1.
What are the key properties of (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione?
(4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione has a molecular weight of 418.10 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 6637724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).