methyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate

C14H22O5 — CID 170990320

IUPACmethyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate
SMILESCOC(=O)[C@H](O)CC(=O)[C@@]1(C)[C@@H](C)[C@@H]1CCC(C)=O
InChIInChI=1S/C14H22O5/c1-8(15)5-6-10-9(2)14(10,3)12(17)7-11(16)13(18)19-4/h9-11,16H,5-7H2,1-4H3/t9-,10-,11+,14-/m0/s1
InChIKeyBGVXCMUKZUOSQM-DYNIEEOBSA-N
MW270.32 g/mol
LogP1.12
Rot. Bonds7

About methyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate

methyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate (PubChem CID 170990320) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is methyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate
PubChem CID170990320
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namemethyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate
SMILESCOC(=O)[C@H](O)CC(=O)[C@@]1(C)[C@@H](C)[C@@H]1CCC(C)=O
InChIInChI=1S/C14H22O5/c1-8(15)5-6-10-9(2)14(10,3)12(17)7-11(16)13(18)19-4/h9-11,16H,5-7H2,1-4H3/t9-,10-,11+,14-/m0/s1
InChIKeyBGVXCMUKZUOSQM-DYNIEEOBSA-N
XLogP1.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate?
The IUPAC name of methyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate (CID 170990320) is methyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate.
What is the SMILES notation for methyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate?
The canonical SMILES for methyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate is COC(=O)[C@H](O)CC(=O)[C@@]1(C)[C@@H](C)[C@@H]1CCC(C)=O.
What is the InChIKey of methyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate?
The InChIKey is BGVXCMUKZUOSQM-DYNIEEOBSA-N. The full InChI is InChI=1S/C14H22O5/c1-8(15)5-6-10-9(2)14(10,3)12(17)7-11(16)13(18)19-4/h9-11,16H,5-7H2,1-4H3/t9-,10-,11+,14-/m0/s1.
What are the key properties of methyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate?
methyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate has a molecular weight of 270.32 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[(1S,2S,3S)-1,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-2-hydroxy-4-oxobutanoate is sourced from PubChem (CID 170990320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).