(1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one

C8H9Cl3O3 — CID 10801286

IUPAC(1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one
SMILESCC1O[C@]2(C)[C@H](Cl)C(Cl)(Cl)[C@]2(O)C1=O
InChIInChI=1S/C8H9Cl3O3/c1-3-4(12)7(13)6(2,14-3)5(9)8(7,10)11/h3,5,13H,1-2H3/t3?,5-,6+,7-/m0/s1
InChIKeyYFRMQFATNSHQLU-NVDHWSJVSA-N
MW259.52 g/mol
LogP1.26
Rot. Bonds

About (1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one

(1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one (PubChem CID 10801286) has the molecular formula C8H9Cl3O3 and a molecular weight of 259.52 g/mol. Its IUPAC name is (1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one.

Molecular Properties

Compound Name(1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one
PubChem CID10801286
Molecular FormulaC8H9Cl3O3
Molecular Weight259.52 g/mol
Exact Mass257.96
IUPAC Name(1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one
SMILESCC1O[C@]2(C)[C@H](Cl)C(Cl)(Cl)[C@]2(O)C1=O
InChIInChI=1S/C8H9Cl3O3/c1-3-4(12)7(13)6(2,14-3)5(9)8(7,10)11/h3,5,13H,1-2H3/t3?,5-,6+,7-/m0/s1
InChIKeyYFRMQFATNSHQLU-NVDHWSJVSA-N
XLogP1.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.52
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one with MolForge

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Related Compounds

(3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one
CID 131014501
(2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid
CID 162933705
ethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate
CID 15150212
(1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 7099871
2,2,5-trimethyloxolane-3,4-dione
CID 90721871
3,3,5-trimethyloxolane-2,4-dione
CID 13439661
trans-(2R,3R)-3-hydroxy-2,3,4,4-tetramethylcyclohexan-1-one
CID 130993027
3-hydroxy-2,2-dimethyloxan-4-one
CID 14977609
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
(2S,4R,6R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-one
CID 143150247
(3aR,4S,7S,7aR)-7-hydroxy-2,2,4,7-tetramethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
CID 139081909
2,4-dimethyloxetane-2,3-diol
CID 142770026

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one?
The IUPAC name of (1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one (CID 10801286) is (1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one.
What is the SMILES notation for (1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one?
The canonical SMILES for (1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one is CC1O[C@]2(C)[C@H](Cl)C(Cl)(Cl)[C@]2(O)C1=O.
What is the InChIKey of (1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one?
The InChIKey is YFRMQFATNSHQLU-NVDHWSJVSA-N. The full InChI is InChI=1S/C8H9Cl3O3/c1-3-4(12)7(13)6(2,14-3)5(9)8(7,10)11/h3,5,13H,1-2H3/t3?,5-,6+,7-/m0/s1.
What are the key properties of (1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one?
(1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one has a molecular weight of 259.52 g/mol, XLogP of 1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one is sourced from PubChem (CID 10801286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).