(2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one

C8H8Cl2O — CID 22489717

IUPAC(2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1[C@@H](Cl)[C@@H]2C=CC(C2)[C@H]1Cl
InChIInChI=1S/C8H8Cl2O/c9-6-4-1-2-5(3-4)7(10)8(6)11/h1-2,4-7H,3H2/t4-,5?,6+,7-/m1/s1
InChIKeyGGEOOKDRCNLDQS-ZFGFBIEISA-N
MW191.06 g/mol
LogP1.98
Rot. Bonds

About (2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one

(2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one (PubChem CID 22489717) has the molecular formula C8H8Cl2O and a molecular weight of 191.06 g/mol. Its IUPAC name is (2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one
PubChem CID22489717
Molecular FormulaC8H8Cl2O
Molecular Weight191.06 g/mol
Exact Mass190.00
IUPAC Name(2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1[C@@H](Cl)[C@@H]2C=CC(C2)[C@H]1Cl
InChIInChI=1S/C8H8Cl2O/c9-6-4-1-2-5(3-4)7(10)8(6)11/h1-2,4-7H,3H2/t4-,5?,6+,7-/m1/s1
InChIKeyGGEOOKDRCNLDQS-ZFGFBIEISA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.06
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(1R,4S,5R,6R)-5,6-dichlorobicyclo[2.2.1]hept-2-ene
CID 23270288
4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 5067256
(1R,2R,7R,8R)-4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 18556027
tricyclo[5.2.1.02,6]dec-8-en-4-one
CID 548712
(1R,2S,5R,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626620
(1R,2S,5S,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626622
(1S,2R,4R,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 99644679
(1R,2S,4S,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 124712829
(1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one
CID 98404907

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one (CID 22489717) is (2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one is O=C1[C@@H](Cl)[C@@H]2C=CC(C2)[C@H]1Cl.
What is the InChIKey of (2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is GGEOOKDRCNLDQS-ZFGFBIEISA-N. The full InChI is InChI=1S/C8H8Cl2O/c9-6-4-1-2-5(3-4)7(10)8(6)11/h1-2,4-7H,3H2/t4-,5?,6+,7-/m1/s1.
What are the key properties of (2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one?
(2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 191.06 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 22489717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).