(1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one

C7H4Cl2O4 — CID 101159985

IUPAC(1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
SMILESO=C1O[C@@]2(Cl)[C@@H]3C=C[C@@H](O3)[C@]2(Cl)O1
InChIInChI=1S/C7H4Cl2O4/c8-6-3-1-2-4(11-3)7(6,9)13-5(10)12-6/h1-4H/t3-,4+,6-,7-/m0/s1
InChIKeyKEHUGHLLHWOURT-FXZMZVCPSA-N
MW223.01 g/mol
LogP1.36
Rot. Bonds

About (1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one

(1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one (PubChem CID 101159985) has the molecular formula C7H4Cl2O4 and a molecular weight of 223.01 g/mol. Its IUPAC name is (1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one.

Molecular Properties

Compound Name(1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
PubChem CID101159985
Molecular FormulaC7H4Cl2O4
Molecular Weight223.01 g/mol
Exact Mass221.95
IUPAC Name(1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
SMILESO=C1O[C@@]2(Cl)[C@@H]3C=C[C@@H](O3)[C@]2(Cl)O1
InChIInChI=1S/C7H4Cl2O4/c8-6-3-1-2-4(11-3)7(6,9)13-5(10)12-6/h1-4H/t3-,4+,6-,7-/m0/s1
InChIKeyKEHUGHLLHWOURT-FXZMZVCPSA-N
XLogP1.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.01
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11608152
2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 159846951
(1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12922082
8-oxatetracyclo[3.2.1.12,4.02,4]non-6-ene
CID 15469455
(1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101360973
2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione
CID 140968360
(1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one
CID 23238996
(1R,4S,5S)-2,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10797139
(1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione
CID 102275857
8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione
CID 159702936
(1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one
CID 101102857
1,3,5-trioxaspiro[3.3]heptan-2-one
CID 169122492

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one?
The IUPAC name of (1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one (CID 101159985) is (1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one.
What is the SMILES notation for (1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one?
The canonical SMILES for (1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one is O=C1O[C@@]2(Cl)[C@@H]3C=C[C@@H](O3)[C@]2(Cl)O1.
What is the InChIKey of (1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one?
The InChIKey is KEHUGHLLHWOURT-FXZMZVCPSA-N. The full InChI is InChI=1S/C7H4Cl2O4/c8-6-3-1-2-4(11-3)7(6,9)13-5(10)12-6/h1-4H/t3-,4+,6-,7-/m0/s1.
What are the key properties of (1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one?
(1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one has a molecular weight of 223.01 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one is sourced from PubChem (CID 101159985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).