ethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate

C9H18O5 — CID 134896021

IUPACethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate
SMILESCCOC(=O)[C@H](O)[C@@](C)(O)[C@@H](O)CC
InChIInChI=1S/C9H18O5/c1-4-6(10)9(3,13)7(11)8(12)14-5-2/h6-7,10-11,13H,4-5H2,1-3H3/t6-,7-,9-/m0/s1
InChIKeyFNLBLUQOIXENIB-ZKWXMUAHSA-N
MW206.24 g/mol
LogP-0.57
Rot. Bonds5

About ethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate

ethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate (PubChem CID 134896021) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate.

Molecular Properties

Compound Nameethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate
PubChem CID134896021
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Nameethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate
SMILESCCOC(=O)[C@H](O)[C@@](C)(O)[C@@H](O)CC
InChIInChI=1S/C9H18O5/c1-4-6(10)9(3,13)7(11)8(12)14-5-2/h6-7,10-11,13H,4-5H2,1-3H3/t6-,7-,9-/m0/s1
InChIKeyFNLBLUQOIXENIB-ZKWXMUAHSA-N
XLogP-0.57
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate?
The IUPAC name of ethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate (CID 134896021) is ethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate.
What is the SMILES notation for ethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate?
The canonical SMILES for ethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate is CCOC(=O)[C@H](O)[C@@](C)(O)[C@@H](O)CC.
What is the InChIKey of ethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate?
The InChIKey is FNLBLUQOIXENIB-ZKWXMUAHSA-N. The full InChI is InChI=1S/C9H18O5/c1-4-6(10)9(3,13)7(11)8(12)14-5-2/h6-7,10-11,13H,4-5H2,1-3H3/t6-,7-,9-/m0/s1.
What are the key properties of ethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate?
ethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate has a molecular weight of 206.24 g/mol, XLogP of -0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate is sourced from PubChem (CID 134896021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).