methyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate

C13H22O5 — CID 23272608

IUPACmethyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C13H22O5/c1-16-12(15)7-9-6-10(8-11(9)14)18-13-4-2-3-5-17-13/h9-11,13-14H,2-8H2,1H3/t9-,10+,11+,13?/m1/s1
InChIKeyPZVSYZKLUKNYKF-UCHDHUMISA-N
MW258.31 g/mol
LogP1.23
Rot. Bonds4

About methyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate

methyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate (PubChem CID 23272608) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate
PubChem CID23272608
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namemethyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C13H22O5/c1-16-12(15)7-9-6-10(8-11(9)14)18-13-4-2-3-5-17-13/h9-11,13-14H,2-8H2,1H3/t9-,10+,11+,13?/m1/s1
InChIKeyPZVSYZKLUKNYKF-UCHDHUMISA-N
XLogP1.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Caiophoraenin
CID 3009696
methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 11506604
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 12770849
Methyl 7-((1R,2S,3R,5S)-5-acetoxy-2-(hydroxymethyl)-3-((tetrahydro-2H-pyran-2-yl)oxy)cyclopentyl)heptanoate
CID 22789843
methyl 2-fluoro-2-[(1S,2R,3S,5R)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 58193982
Methyl fluoro[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hex-2-yl]acetate
CID 59434307
methyl 2-fluoro-2-[(1S,2R)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 87241069
methyl 2-fluoro-2-[(2R,3S,5R)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 88891189
methyl 2-fluoro-2-[(1R,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 89042846
methyl (2R)-2-fluoro-2-[(1S,2R,3S,5R)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 123586197
methyl (2R)-2-fluoro-2-[(1S,2R)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 123595873
methyl 2-fluoro-2-[(2R,5R)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 143896678

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate?
The IUPAC name of methyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate (CID 23272608) is methyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate is COC(=O)C[C@H]1C[C@H](OC2CCCCO2)C[C@@H]1O.
What is the InChIKey of methyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate?
The InChIKey is PZVSYZKLUKNYKF-UCHDHUMISA-N. The full InChI is InChI=1S/C13H22O5/c1-16-12(15)7-9-6-10(8-11(9)14)18-13-4-2-3-5-17-13/h9-11,13-14H,2-8H2,1H3/t9-,10+,11+,13?/m1/s1.
What are the key properties of methyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate?
methyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate has a molecular weight of 258.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,4S)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetate is sourced from PubChem (CID 23272608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).