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

C9H16O4 — CID 18652277

IUPACmethyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C9H16O4/c1-13-9(12)4-6-2-8(11)3-7(6)5-10/h6-8,10-11H,2-5H2,1H3/t6-,7-,8-/m0/s1
InChIKeyVEYRSSUFYHLYII-FXQIFTODSA-N
MW188.22 g/mol
LogP-0.07
Rot. Bonds3

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

methyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate (PubChem CID 18652277) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate
PubChem CID18652277
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C9H16O4/c1-13-9(12)4-6-2-8(11)3-7(6)5-10/h6-8,10-11H,2-5H2,1H3/t6-,7-,8-/m0/s1
InChIKeyVEYRSSUFYHLYII-FXQIFTODSA-N
XLogP-0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

rac-methyl 2-[(1R,3S)-3-hydroxycyclopentyl]acetate
CID 12258503
Methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate
CID 3766168
Cyclopentanepropanoic acid, 3,5-dihydroxy-2-(3-oxooctyl)-, [1R-(1alpha,2beta,3alpha,5beta)]-
CID 52195782
rel-(1R,2R)-4-Hydroxy-1,2-cyclopentanedicarboxylic acid
CID 57737501
Sodium (3-hydroxy-2-pentylcyclopentyl)acetate
CID 71506362
(1R,2R,7S,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadecan-5-one
CID 448531
3,5-Dihydroxy-2-(3-oxooctyl)cyclopentanepropanoic acid, (1R,2R,3R,5S)-
CID 168168
Gentiolutelin
CID 102320024
4-Hydroxy-cyclopentane-1,2-dicarboxylic acid, dimethyl ester
CID 560100
Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1)
CID 126511471
(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl acetate
CID 10889249
(3aR,4S,5R,6aS)-Hexahydro-4-(hydroxymethyl)-5-methoxy-2H-cyclopentafuran-2-one
CID 25020819

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate?
The IUPAC name of methyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate (CID 18652277) is methyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate is COC(=O)C[C@@H]1C[C@H](O)C[C@H]1CO.
What is the InChIKey of methyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate?
The InChIKey is VEYRSSUFYHLYII-FXQIFTODSA-N. The full InChI is InChI=1S/C9H16O4/c1-13-9(12)4-6-2-8(11)3-7(6)5-10/h6-8,10-11H,2-5H2,1H3/t6-,7-,8-/m0/s1.
What are the key properties of methyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate?
methyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate has a molecular weight of 188.22 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate is sourced from PubChem (CID 18652277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).