(4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one

C8H7Cl2IO2 — CID 15326072

IUPAC(4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@]1(Cl)C(=O)C(Cl)=C(I)[C@H]1O
InChIInChI=1S/C8H7Cl2IO2/c1-2-3-8(10)6(12)4(9)5(11)7(8)13/h2,7,13H,1,3H2/t7-,8+/m1/s1
InChIKeyHEULZBNRCVFLDH-SFYZADRCSA-N
MW332.95 g/mol
LogP2.37
Rot. Bonds2

About (4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one

(4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one (PubChem CID 15326072) has the molecular formula C8H7Cl2IO2 and a molecular weight of 332.95 g/mol. Its IUPAC name is (4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one
PubChem CID15326072
Molecular FormulaC8H7Cl2IO2
Molecular Weight332.95 g/mol
Exact Mass331.89
IUPAC Name(4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@]1(Cl)C(=O)C(Cl)=C(I)[C@H]1O
InChIInChI=1S/C8H7Cl2IO2/c1-2-3-8(10)6(12)4(9)5(11)7(8)13/h2,7,13H,1,3H2/t7-,8+/m1/s1
InChIKeyHEULZBNRCVFLDH-SFYZADRCSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.95
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2,2,4,4-tetrakis(prop-2-enyl)cyclobutan-1-one
CID 170693866
2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 10058299
2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one
CID 5324036
2,3,5-trichloro-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one
CID 10935019
(5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one
CID 7404058
(1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 14933503
methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate
CID 3742392
2,3,5,6-tetrachloro-5-pentylcyclohex-2-ene-1,4-dione
CID 66968737
trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
(4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one
CID 130831875
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788
2-phenyl-2-prop-2-enylindene-1,3-dione
CID 5121496

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one (CID 15326072) is (4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one is C=CC[C@]1(Cl)C(=O)C(Cl)=C(I)[C@H]1O.
What is the InChIKey of (4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is HEULZBNRCVFLDH-SFYZADRCSA-N. The full InChI is InChI=1S/C8H7Cl2IO2/c1-2-3-8(10)6(12)4(9)5(11)7(8)13/h2,7,13H,1,3H2/t7-,8+/m1/s1.
What are the key properties of (4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one?
(4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 332.95 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 15326072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).