5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one

C19H12Cl6O5 — CID 139886973

IUPAC5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one
SMILESO=C1OC2(CCCCC2(c2cc(Cl)c(O)c(Cl)c2Cl)c2cc(Cl)c(O)c(Cl)c2Cl)O1
InChIInChI=1S/C19H12Cl6O5/c20-9-5-7(11(22)13(24)15(9)26)18(3-1-2-4-19(18)29-17(28)30-19)8-6-10(21)16(27)14(25)12(8)23/h5-6,26-27H,1-4H2
InChIKeyXTAUCXVEHMPWSU-UHFFFAOYSA-N
MW533.02 g/mol
LogP7.74
Rot. Bonds2

About 5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one

5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one (PubChem CID 139886973) has the molecular formula C19H12Cl6O5 and a molecular weight of 533.02 g/mol. Its IUPAC name is 5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one
PubChem CID139886973
Molecular FormulaC19H12Cl6O5
Molecular Weight533.02 g/mol
Exact Mass529.88
IUPAC Name5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one
SMILESO=C1OC2(CCCCC2(c2cc(Cl)c(O)c(Cl)c2Cl)c2cc(Cl)c(O)c(Cl)c2Cl)O1
InChIInChI=1S/C19H12Cl6O5/c20-9-5-7(11(22)13(24)15(9)26)18(3-1-2-4-19(18)29-17(28)30-19)8-6-10(21)16(27)14(25)12(8)23/h5-6,26-27H,1-4H2
InChIKeyXTAUCXVEHMPWSU-UHFFFAOYSA-N
XLogP7.74
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.02
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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2,4,6-trichloro-3-(2,4,6-trichloro-3-hydroxyphenyl)phenol
CID 101252615
1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid
CID 117394993
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CID 84802258
2-(1-aminocyclopentyl)-6-chloro-4-(trifluoromethyl)phenol
CID 117448623
1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclopropan-1-ol
CID 117420668
2-(1-aminocyclobutyl)-6-chloro-4-fluorophenol
CID 117307321
2-(1-aminocyclopentyl)-6-chloro-3,4-dimethylphenol
CID 117352045
2,3-dichloro-4-[1-(3-chloro-4-hydroxyphenyl)cyclohexyl]phenol
CID 21161611
2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol
CID 87916793

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one?
The IUPAC name of 5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one (CID 139886973) is 5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one.
What is the SMILES notation for 5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one?
The canonical SMILES for 5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one is O=C1OC2(CCCCC2(c2cc(Cl)c(O)c(Cl)c2Cl)c2cc(Cl)c(O)c(Cl)c2Cl)O1.
What is the InChIKey of 5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one?
The InChIKey is XTAUCXVEHMPWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl6O5/c20-9-5-7(11(22)13(24)15(9)26)18(3-1-2-4-19(18)29-17(28)30-19)8-6-10(21)16(27)14(25)12(8)23/h5-6,26-27H,1-4H2.
What are the key properties of 5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one?
5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one has a molecular weight of 533.02 g/mol, XLogP of 7.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(2,3,5-trichloro-4-hydroxyphenyl)-1,3-dioxaspiro[3.5]nonan-2-one is sourced from PubChem (CID 139886973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).