3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol

C19H36O6 — CID 57120182

IUPAC3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol
SMILESCOCCO[C@H](C)[C@H]1[C@@H](CCCO)[C@@H](CO)C[C@H]1OC1CCCCO1
InChIInChI=1S/C19H36O6/c1-14(23-11-10-22-2)19-16(6-5-8-20)15(13-21)12-17(19)25-18-7-3-4-9-24-18/h14-21H,3-13H2,1-2H3/t14-,15-,16+,17-,18?,19+/m1/s1
InChIKeyUYXPJHVKLGQOAT-VHXLSKCLSA-N
MW360.49 g/mol
LogP1.97
Rot. Bonds11

About 3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol

3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol (PubChem CID 57120182) has the molecular formula C19H36O6 and a molecular weight of 360.49 g/mol. Its IUPAC name is 3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol.

Molecular Properties

Compound Name3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol
PubChem CID57120182
Molecular FormulaC19H36O6
Molecular Weight360.49 g/mol
Exact Mass360.25
IUPAC Name3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol
SMILESCOCCO[C@H](C)[C@H]1[C@@H](CCCO)[C@@H](CO)C[C@H]1OC1CCCCO1
InChIInChI=1S/C19H36O6/c1-14(23-11-10-22-2)19-16(6-5-8-20)15(13-21)12-17(19)25-18-7-3-4-9-24-18/h14-21H,3-13H2,1-2H3/t14-,15-,16+,17-,18?,19+/m1/s1
InChIKeyUYXPJHVKLGQOAT-VHXLSKCLSA-N
XLogP1.97
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]butan-1-ol
CID 14410088
[(1S,2S)-2-[(2R)-oxan-2-yl]oxycyclopentyl]methanol
CID 98113125
(E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid
CID 22807252
N,N-dimethyl-1-[2-(oxan-2-yloxy)cyclopropyl]methanamine
CID 22325111
[(1S,2R)-2-[5-(oxan-2-yloxy)pentyl]cyclopropyl]methanol
CID 10890082
trans-(1R,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 124784404
cis-(1S,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 86316698
7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 123651935
methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate
CID 70385926
methyl 2-hydroxyacetate;2-(oxan-2-yloxy)oxane
CID 67915115
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924
2-[(1S,2S)-2-methylcyclohexyl]oxyoxane
CID 10104198

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol?
The IUPAC name of 3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol (CID 57120182) is 3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol.
What is the SMILES notation for 3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol?
The canonical SMILES for 3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol is COCCO[C@H](C)[C@H]1[C@@H](CCCO)[C@@H](CO)C[C@H]1OC1CCCCO1.
What is the InChIKey of 3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol?
The InChIKey is UYXPJHVKLGQOAT-VHXLSKCLSA-N. The full InChI is InChI=1S/C19H36O6/c1-14(23-11-10-22-2)19-16(6-5-8-20)15(13-21)12-17(19)25-18-7-3-4-9-24-18/h14-21H,3-13H2,1-2H3/t14-,15-,16+,17-,18?,19+/m1/s1.
What are the key properties of 3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol?
3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol has a molecular weight of 360.49 g/mol, XLogP of 1.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,3R,5S)-5-(hydroxymethyl)-2-[(1R)-1-(2-methoxyethoxy)ethyl]-3-(oxan-2-yloxy)cyclopentyl]propan-1-ol is sourced from PubChem (CID 57120182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).