methyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate

C13H22O4 — CID 23258191

IUPACmethyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate
SMILESCCC(=O)[C@@H]1O[C@@H]([C@@H](C)C(=O)OC)CC[C@@H]1C
InChIInChI=1S/C13H22O4/c1-5-10(14)12-8(2)6-7-11(17-12)9(3)13(15)16-4/h8-9,11-12H,5-7H2,1-4H3/t8-,9+,11+,12+/m0/s1
InChIKeyRFXOGSVDQLRRCC-LUTQBAROSA-N
MW242.31 g/mol
LogP1.96
Rot. Bonds4

About methyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate

methyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate (PubChem CID 23258191) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate
PubChem CID23258191
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate
SMILESCCC(=O)[C@@H]1O[C@@H]([C@@H](C)C(=O)OC)CC[C@@H]1C
InChIInChI=1S/C13H22O4/c1-5-10(14)12-8(2)6-7-11(17-12)9(3)13(15)16-4/h8-9,11-12H,5-7H2,1-4H3/t8-,9+,11+,12+/m0/s1
InChIKeyRFXOGSVDQLRRCC-LUTQBAROSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl (2S)-2-octyl-4,5-dioxooxolane-3-carboxylate
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methyl (2S)-2-decyl-4,5-dioxooxolane-3-carboxylate
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Chermesiterpenoid A
CID 156581946
Ethyl 3-cyclohexyloxirane-2-carboxylate
CID 148747
Ethyl 3-cyclohexyl-2-oxopropanoate
CID 316609
Ethanone, 2-(acetyloxy)-1-cyclohexyl-
CID 4318486
Octanoic acid, 2-acetyl-3-oxo-, ethyl ester
CID 98314
Decanoic acid, 2-acetyl-3-oxo-, ethyl ester
CID 106710
Diethyl (3-ethyl-1-ethoxy-2-oxoheptyl)propanedioate
CID 45382055

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate (CID 23258191) is methyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate is CCC(=O)[C@@H]1O[C@@H]([C@@H](C)C(=O)OC)CC[C@@H]1C.
What is the InChIKey of methyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate?
The InChIKey is RFXOGSVDQLRRCC-LUTQBAROSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-10(14)12-8(2)6-7-11(17-12)9(3)13(15)16-4/h8-9,11-12H,5-7H2,1-4H3/t8-,9+,11+,12+/m0/s1.
What are the key properties of methyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate?
methyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate has a molecular weight of 242.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate is sourced from PubChem (CID 23258191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).