(4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol

C9H7Cl3O2 — CID 79014196

IUPAC(4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1CCOc2c(Cl)cc(Cl)c(Cl)c21
InChIInChI=1S/C9H7Cl3O2/c10-4-3-5(11)9-7(8(4)12)6(13)1-2-14-9/h3,6,13H,1-2H2/t6-/m0/s1
InChIKeyUFQYZNYBPUOHOE-LURJTMIESA-N
MW253.51 g/mol
LogP3.46
Rot. Bonds

About (4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol

(4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol (PubChem CID 79014196) has the molecular formula C9H7Cl3O2 and a molecular weight of 253.51 g/mol. Its IUPAC name is (4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol
PubChem CID79014196
Molecular FormulaC9H7Cl3O2
Molecular Weight253.51 g/mol
Exact Mass251.95
IUPAC Name(4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1CCOc2c(Cl)cc(Cl)c(Cl)c21
InChIInChI=1S/C9H7Cl3O2/c10-4-3-5(11)9-7(8(4)12)6(13)1-2-14-9/h3,6,13H,1-2H2/t6-/m0/s1
InChIKeyUFQYZNYBPUOHOE-LURJTMIESA-N
XLogP3.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-8-chloro-5-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 130501634
6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine
CID 107659779
(4R)-8-chloro-5,6-difluoro-3,4-dihydro-2H-chromen-4-amine
CID 131151157
(4R)-6,8-dichloro-5-nitro-3,4-dihydro-2H-chromen-4-amine
CID 131393207
(16S)-10-chloro-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-ol
CID 79014140
(5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 79014332
(4R)-6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 82717481
(4R)-5-bromo-7,8-difluoro-3,4-dihydro-2H-chromen-4-ol
CID 107102402
(5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol
CID 79014442
(4S)-5-bromo-8-methyl-3,4-dihydro-2H-chromen-4-ol
CID 107287207
5-fluoro-8-methyl-3,4-dihydro-2H-chromen-4-ol
CID 102990727
6-chloro-3,4-dihydro-2H-chromen-4-ol
CID 15148408

Frequently Asked Questions

What is the IUPAC name of (4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol (CID 79014196) is (4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol is O[C@H]1CCOc2c(Cl)cc(Cl)c(Cl)c21.
What is the InChIKey of (4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is UFQYZNYBPUOHOE-LURJTMIESA-N. The full InChI is InChI=1S/C9H7Cl3O2/c10-4-3-5(11)9-7(8(4)12)6(13)1-2-14-9/h3,6,13H,1-2H2/t6-/m0/s1.
What are the key properties of (4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol?
(4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 253.51 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 79014196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).