(2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid

C10H16O4 — CID 11019881

IUPAC(2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid
SMILESC[C@@H]1C[C@H](C)[C@@H]([C@@H](C)C(=O)O)OC1=O
InChIInChI=1S/C10H16O4/c1-5-4-6(2)10(13)14-8(5)7(3)9(11)12/h5-8H,4H2,1-3H3,(H,11,12)/t5-,6+,7+,8-/m0/s1
InChIKeyBPPNRVIGLJVOCW-OSMVPFSASA-N
MW200.23 g/mol
LogP1.29
Rot. Bonds2

About (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid

(2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid (PubChem CID 11019881) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid
PubChem CID11019881
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid
SMILESC[C@@H]1C[C@H](C)[C@@H]([C@@H](C)C(=O)O)OC1=O
InChIInChI=1S/C10H16O4/c1-5-4-6(2)10(13)14-8(5)7(3)9(11)12/h5-8H,4H2,1-3H3,(H,11,12)/t5-,6+,7+,8-/m0/s1
InChIKeyBPPNRVIGLJVOCW-OSMVPFSASA-N
XLogP1.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid (CID 11019881) is (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid is C[C@@H]1C[C@H](C)[C@@H]([C@@H](C)C(=O)O)OC1=O.
What is the InChIKey of (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid?
The InChIKey is BPPNRVIGLJVOCW-OSMVPFSASA-N. The full InChI is InChI=1S/C10H16O4/c1-5-4-6(2)10(13)14-8(5)7(3)9(11)12/h5-8H,4H2,1-3H3,(H,11,12)/t5-,6+,7+,8-/m0/s1.
What are the key properties of (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid?
(2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoic acid is sourced from PubChem (CID 11019881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).