methyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate

C11H18O4 — CID 45113696

IUPACmethyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate
SMILESCOC(=O)C[C@@H]1[C@H](COC(C)=O)C1(C)C
InChIInChI=1S/C11H18O4/c1-7(12)15-6-9-8(11(9,2)3)5-10(13)14-4/h8-9H,5-6H2,1-4H3/t8-,9+/m1/s1
InChIKeyDYRUKXGSGGNBLR-BDAKNGLRSA-N
MW214.26 g/mol
LogP1.38
Rot. Bonds4

About methyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate

methyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate (PubChem CID 45113696) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate
PubChem CID45113696
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate
SMILESCOC(=O)C[C@@H]1[C@H](COC(C)=O)C1(C)C
InChIInChI=1S/C11H18O4/c1-7(12)15-6-9-8(11(9,2)3)5-10(13)14-4/h8-9H,5-6H2,1-4H3/t8-,9+/m1/s1
InChIKeyDYRUKXGSGGNBLR-BDAKNGLRSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate?
The IUPAC name of methyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate (CID 45113696) is methyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate.
What is the SMILES notation for methyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate?
The canonical SMILES for methyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate is COC(=O)C[C@@H]1[C@H](COC(C)=O)C1(C)C.
What is the InChIKey of methyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate?
The InChIKey is DYRUKXGSGGNBLR-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18O4/c1-7(12)15-6-9-8(11(9,2)3)5-10(13)14-4/h8-9H,5-6H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of methyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate?
methyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate has a molecular weight of 214.26 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S)-3-(acetyloxymethyl)-2,2-dimethylcyclopropyl]acetate is sourced from PubChem (CID 45113696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).