ethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate

C9H16O5 — CID 11805812

IUPACethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H16O5/c1-4-12-8(11)7(10)6-5-13-9(2,3)14-6/h6-7,10H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyHTZGTIDNENEORY-RQJHMYQMSA-N
MW204.22 g/mol
LogP0.06
Rot. Bonds3

About ethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate

ethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate (PubChem CID 11805812) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is ethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
PubChem CID11805812
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Nameethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H16O5/c1-4-12-8(11)7(10)6-5-13-9(2,3)14-6/h6-7,10H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyHTZGTIDNENEORY-RQJHMYQMSA-N
XLogP0.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate (CID 11805812) is ethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate is CCOC(=O)[C@@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate?
The InChIKey is HTZGTIDNENEORY-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H16O5/c1-4-12-8(11)7(10)6-5-13-9(2,3)14-6/h6-7,10H,4-5H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of ethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate?
ethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate has a molecular weight of 204.22 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 11805812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).