1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine

C18H21Cl2NO — CID 739047

IUPAC1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine
SMILESClc1cc(Cl)c2c(c1)C=C1CCCC[C@]1(N1CCCCC1)O2
InChIInChI=1S/C18H21Cl2NO/c19-15-11-13-10-14-6-2-3-7-18(14,21-8-4-1-5-9-21)22-17(13)16(20)12-15/h10-12H,1-9H2/t18-/m0/s1
InChIKeyRTKAPRCEVJCYGI-SFHVURJKSA-N
MW338.28 g/mol
LogP5.53
Rot. Bonds1

About 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine

1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine (PubChem CID 739047) has the molecular formula C18H21Cl2NO and a molecular weight of 338.28 g/mol. Its IUPAC name is 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine.

Molecular Properties

Compound Name1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine
PubChem CID739047
Molecular FormulaC18H21Cl2NO
Molecular Weight338.28 g/mol
Exact Mass337.10
IUPAC Name1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine
SMILESClc1cc(Cl)c2c(c1)C=C1CCCC[C@]1(N1CCCCC1)O2
InChIInChI=1S/C18H21Cl2NO/c19-15-11-13-10-14-6-2-3-7-18(14,21-8-4-1-5-9-21)22-17(13)16(20)12-15/h10-12H,1-9H2/t18-/m0/s1
InChIKeyRTKAPRCEVJCYGI-SFHVURJKSA-N
XLogP5.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.28
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl)-2,3-dihydroindole
CID 23906161
1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane
CID 23731486
1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium
CID 6934760
4-[(4aR)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholin-4-ium
CID 6941691
5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine
CID 23847350
2-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)-3,4-dihydro-1H-isoquinoline
CID 23762587
7a-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzofuran-2-one
CID 4615045
6,8-dichlorospiro[2,3-dihydrochromene-4,1'-cyclohexane]
CID 175151715
6,8-dichlorospiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 165352507
1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine
CID 174316322
5,7-dichlorospiro[1,2-dihydroindole-3,1'-cyclohexane]
CID 102168936
2,4-dichlorophenol;1-(1-thiophen-2-ylcyclohexyl)piperidine
CID 175517602

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine?
The IUPAC name of 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine (CID 739047) is 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine.
What is the SMILES notation for 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine?
The canonical SMILES for 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine is Clc1cc(Cl)c2c(c1)C=C1CCCC[C@]1(N1CCCCC1)O2.
What is the InChIKey of 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine?
The InChIKey is RTKAPRCEVJCYGI-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21Cl2NO/c19-15-11-13-10-14-6-2-3-7-18(14,21-8-4-1-5-9-21)22-17(13)16(20)12-15/h10-12H,1-9H2/t18-/m0/s1.
What are the key properties of 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine?
1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine has a molecular weight of 338.28 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine is sourced from PubChem (CID 739047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).