dimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate

C9H16O5 — CID 46855112

IUPACdimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate
SMILESCOC(=O)[C@@H]([C@@H](C)O)[C@@H](C)C(=O)OC
InChIInChI=1S/C9H16O5/c1-5(8(11)13-3)7(6(2)10)9(12)14-4/h5-7,10H,1-4H3/t5-,6-,7-/m1/s1
InChIKeyIHFXNFCVUOKFQD-FSDSQADBSA-N
MW204.22 g/mol
LogP-0.03
Rot. Bonds4

About dimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate

dimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate (PubChem CID 46855112) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is dimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate
PubChem CID46855112
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namedimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate
SMILESCOC(=O)[C@@H]([C@@H](C)O)[C@@H](C)C(=O)OC
InChIInChI=1S/C9H16O5/c1-5(8(11)13-3)7(6(2)10)9(12)14-4/h5-7,10H,1-4H3/t5-,6-,7-/m1/s1
InChIKeyIHFXNFCVUOKFQD-FSDSQADBSA-N
XLogP-0.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate?
The IUPAC name of dimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate (CID 46855112) is dimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate.
What is the SMILES notation for dimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate?
The canonical SMILES for dimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate is COC(=O)[C@@H]([C@@H](C)O)[C@@H](C)C(=O)OC.
What is the InChIKey of dimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate?
The InChIKey is IHFXNFCVUOKFQD-FSDSQADBSA-N. The full InChI is InChI=1S/C9H16O5/c1-5(8(11)13-3)7(6(2)10)9(12)14-4/h5-7,10H,1-4H3/t5-,6-,7-/m1/s1.
What are the key properties of dimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate?
dimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate has a molecular weight of 204.22 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R)-2-[(1R)-1-hydroxyethyl]-3-methylbutanedioate is sourced from PubChem (CID 46855112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).