ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate

C11H18O5 — CID 170615998

IUPACethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CC(O)CO)CCCC1=O
InChIInChI=1S/C11H18O5/c1-2-16-10(15)11(6-8(13)7-12)5-3-4-9(11)14/h8,12-13H,2-7H2,1H3/t8?,11-/m1/s1
InChIKeyDSKSIFZHWSEUKE-QHDYGNBISA-N
MW230.26 g/mol
LogP0.03
Rot. Bonds5

About ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate

ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate (PubChem CID 170615998) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate
PubChem CID170615998
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Nameethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CC(O)CO)CCCC1=O
InChIInChI=1S/C11H18O5/c1-2-16-10(15)11(6-8(13)7-12)5-3-4-9(11)14/h8,12-13H,2-7H2,1H3/t8?,11-/m1/s1
InChIKeyDSKSIFZHWSEUKE-QHDYGNBISA-N
XLogP0.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate
CID 106469748
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate
CID 10804320
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate (CID 170615998) is ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate is CCOC(=O)[C@@]1(CC(O)CO)CCCC1=O.
What is the InChIKey of ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is DSKSIFZHWSEUKE-QHDYGNBISA-N. The full InChI is InChI=1S/C11H18O5/c1-2-16-10(15)11(6-8(13)7-12)5-3-4-9(11)14/h8,12-13H,2-7H2,1H3/t8?,11-/m1/s1.
What are the key properties of ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate?
ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 170615998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).