methyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate

C9H13IO3 — CID 135038037

IUPACmethyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)C[C@H]1/C=C/I
InChIInChI=1S/C9H13IO3/c1-13-9(12)8-5-7(11)4-6(8)2-3-10/h2-3,6-8,11H,4-5H2,1H3/b3-2+/t6-,7+,8-/m1/s1
InChIKeyOFFTUIRPAQHQCY-HRDOHYJMSA-N
MW296.10 g/mol
LogP1.50
Rot. Bonds2

About methyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate

methyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate (PubChem CID 135038037) has the molecular formula C9H13IO3 and a molecular weight of 296.10 g/mol. Its IUPAC name is methyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate
PubChem CID135038037
Molecular FormulaC9H13IO3
Molecular Weight296.10 g/mol
Exact Mass295.99
IUPAC Namemethyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)C[C@H]1/C=C/I
InChIInChI=1S/C9H13IO3/c1-13-9(12)8-5-7(11)4-6(8)2-3-10/h2-3,6-8,11H,4-5H2,1H3/b3-2+/t6-,7+,8-/m1/s1
InChIKeyOFFTUIRPAQHQCY-HRDOHYJMSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.10
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl cucurbate
CID 11009664
methyl 2-[(1R,2R,3R)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 14037104
Methyl-6-epi-cucurbate
CID 11107054
methyl 2-[(1R,2R,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 11195486
methyl (1R,2S,3R,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 131177950
methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 162969489
3-Methoxycarbonylmethyl-2-(cis-2-pentenyl)-cyclopentanol
CID 10059594
methyl 2-[3-hydroxy-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 14037102
(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentane-1-carboxylic acid
CID 16724578
methyl (1R,2R,4S)-2-[(E)-2-iodoethenyl]-4-(methoxymethoxy)cyclopentane-1-carboxylate
CID 24813511
methyl (1S,2R,3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 45098915
methyl (1R,2R,3R)-2-fluoro-3-hydroxy-2-prop-2-enylcyclopentane-1-carboxylate
CID 157119479

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate (CID 135038037) is methyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate is COC(=O)[C@@H]1C[C@@H](O)C[C@H]1/C=C/I.
What is the InChIKey of methyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate?
The InChIKey is OFFTUIRPAQHQCY-HRDOHYJMSA-N. The full InChI is InChI=1S/C9H13IO3/c1-13-9(12)8-5-7(11)4-6(8)2-3-10/h2-3,6-8,11H,4-5H2,1H3/b3-2+/t6-,7+,8-/m1/s1.
What are the key properties of methyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate?
methyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate has a molecular weight of 296.10 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S)-4-hydroxy-2-[(E)-2-iodoethenyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 135038037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).