methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate

C10H18O4 — CID 67669823

IUPACmethyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate
SMILESCOC(=O)C(C)[C@@H]1CCC[C@@H](CO)O1
InChIInChI=1S/C10H18O4/c1-7(10(12)13-2)9-5-3-4-8(6-11)14-9/h7-9,11H,3-6H2,1-2H3/t7?,8-,9-/m0/s1
InChIKeyYJNISBYPTPSKTD-NPPUSCPJSA-N
MW202.25 g/mol
LogP0.73
Rot. Bonds3

About methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate

methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate (PubChem CID 67669823) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate
PubChem CID67669823
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate
SMILESCOC(=O)C(C)[C@@H]1CCC[C@@H](CO)O1
InChIInChI=1S/C10H18O4/c1-7(10(12)13-2)9-5-3-4-8(6-11)14-9/h7-9,11H,3-6H2,1-2H3/t7?,8-,9-/m0/s1
InChIKeyYJNISBYPTPSKTD-NPPUSCPJSA-N
XLogP0.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Glyceryl Isostearate
CID 3016527
Glyceryl Diisostearate
CID 3034483
Polyglyceryl-2 Isostearate
CID 9910684
Polyglyceryl-2 Diisostearate
CID 10122822
Polyglyceryl-2 Triisostearate
CID 11845292
(3S,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11041455
Chimyl Isostearate
CID 71587669
Polyglyceryl-2 Isopalmitate
CID 139032931
Ethylhexyloxyglyceryl palmitate
CID 103853
Mkn-004D
CID 10888662
(3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11745340
(3R,4R,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one
CID 11805213

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate?
The IUPAC name of methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate (CID 67669823) is methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate.
What is the SMILES notation for methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate?
The canonical SMILES for methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate is COC(=O)C(C)[C@@H]1CCC[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate?
The InChIKey is YJNISBYPTPSKTD-NPPUSCPJSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(10(12)13-2)9-5-3-4-8(6-11)14-9/h7-9,11H,3-6H2,1-2H3/t7?,8-,9-/m0/s1.
What are the key properties of methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate?
methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate has a molecular weight of 202.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate is sourced from PubChem (CID 67669823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).