ethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate

C9H18O5 — CID 89490737

IUPACethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate
SMILESCCOC(=O)[C@H](O)[C@H](C)C(OC)OC
InChIInChI=1S/C9H18O5/c1-5-14-8(11)7(10)6(2)9(12-3)13-4/h6-7,9-10H,5H2,1-4H3/t6-,7+/m0/s1
InChIKeyISHVLOCFVRNIRU-NKWVEPMBSA-N
MW206.24 g/mol
LogP0.17
Rot. Bonds6

About ethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate

ethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate (PubChem CID 89490737) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate
PubChem CID89490737
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Nameethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate
SMILESCCOC(=O)[C@H](O)[C@H](C)C(OC)OC
InChIInChI=1S/C9H18O5/c1-5-14-8(11)7(10)6(2)9(12-3)13-4/h6-7,9-10H,5H2,1-4H3/t6-,7+/m0/s1
InChIKeyISHVLOCFVRNIRU-NKWVEPMBSA-N
XLogP0.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate?
The IUPAC name of ethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate (CID 89490737) is ethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate.
What is the SMILES notation for ethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate?
The canonical SMILES for ethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate is CCOC(=O)[C@H](O)[C@H](C)C(OC)OC.
What is the InChIKey of ethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate?
The InChIKey is ISHVLOCFVRNIRU-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H18O5/c1-5-14-8(11)7(10)6(2)9(12-3)13-4/h6-7,9-10H,5H2,1-4H3/t6-,7+/m0/s1.
What are the key properties of ethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate?
ethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate has a molecular weight of 206.24 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate is sourced from PubChem (CID 89490737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).