2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid

C20H27IO6 — CID 21497782

IUPAC2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid
SMILESO=C(O)CC1C(O)C(I)C(OC2CCCCO2)C1COCc1ccccc1
InChIInChI=1S/C20H27IO6/c21-18-19(24)14(10-16(22)23)15(12-25-11-13-6-2-1-3-7-13)20(18)27-17-8-4-5-9-26-17/h1-3,6-7,14-15,17-20,24H,4-5,8-12H2,(H,22,23)
InChIKeyUNLCZNQFWRJXEZ-UHFFFAOYSA-N
MW490.33 g/mol
LogP3.00
Rot. Bonds8

About 2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid

2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid (PubChem CID 21497782) has the molecular formula C20H27IO6 and a molecular weight of 490.33 g/mol. Its IUPAC name is 2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid
PubChem CID21497782
Molecular FormulaC20H27IO6
Molecular Weight490.33 g/mol
Exact Mass490.09
IUPAC Name2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid
SMILESO=C(O)CC1C(O)C(I)C(OC2CCCCO2)C1COCc1ccccc1
InChIInChI=1S/C20H27IO6/c21-18-19(24)14(10-16(22)23)15(12-25-11-13-6-2-1-3-7-13)20(18)27-17-8-4-5-9-26-17/h1-3,6-7,14-15,17-20,24H,4-5,8-12H2,(H,22,23)
InChIKeyUNLCZNQFWRJXEZ-UHFFFAOYSA-N
XLogP3.00
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1S,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 13218612
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921
methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate
CID 22828441
(2R,3S,5S)-5-(oxan-2-yloxy)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane
CID 10835500
(1R,2S,3S,4R,5R)-4-(oxan-2-yloxy)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 12813130
2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711
2-[(2R,3R,4R)-4-hydroxy-6-oxo-2-(phenylmethoxymethyl)oxan-3-yl]acetic acid
CID 70623246
benzyl N-[(3S,4S,5R)-4-hydroxy-5-[[(2S)-oxan-2-yl]oxymethyl]-2-oxooxolan-3-yl]carbamate
CID 102355002
(5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one
CID 139931637

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid?
The IUPAC name of 2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid (CID 21497782) is 2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid?
The canonical SMILES for 2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid is O=C(O)CC1C(O)C(I)C(OC2CCCCO2)C1COCc1ccccc1.
What is the InChIKey of 2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid?
The InChIKey is UNLCZNQFWRJXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27IO6/c21-18-19(24)14(10-16(22)23)15(12-25-11-13-6-2-1-3-7-13)20(18)27-17-8-4-5-9-26-17/h1-3,6-7,14-15,17-20,24H,4-5,8-12H2,(H,22,23).
What are the key properties of 2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid?
2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid has a molecular weight of 490.33 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-iodo-4-(oxan-2-yloxy)-5-(phenylmethoxymethyl)cyclopentyl]acetic acid is sourced from PubChem (CID 21497782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).