2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid

C13H20O4 — CID 11149154

IUPAC2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid
SMILESC/C=C/C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)O)O1
InChIInChI=1S/C13H20O4/c1-3-4-10(14)7-11-6-5-9(2)12(17-11)8-13(15)16/h3-4,9,11-12H,5-8H2,1-2H3,(H,15,16)/b4-3+/t9-,11+,12-/m0/s1
InChIKeyOJWAGOPTFYQKOJ-URNGMLMDSA-N
MW240.30 g/mol
LogP2.18
Rot. Bonds5

About 2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid

2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid (PubChem CID 11149154) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid
PubChem CID11149154
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid
SMILESC/C=C/C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)O)O1
InChIInChI=1S/C13H20O4/c1-3-4-10(14)7-11-6-5-9(2)12(17-11)8-13(15)16/h3-4,9,11-12H,5-8H2,1-2H3,(H,15,16)/b4-3+/t9-,11+,12-/m0/s1
InChIKeyOJWAGOPTFYQKOJ-URNGMLMDSA-N
XLogP2.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid (CID 11149154) is 2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid is C/C=C/C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid?
The InChIKey is OJWAGOPTFYQKOJ-URNGMLMDSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-10(14)7-11-6-5-9(2)12(17-11)8-13(15)16/h3-4,9,11-12H,5-8H2,1-2H3,(H,15,16)/b4-3+/t9-,11+,12-/m0/s1.
What are the key properties of 2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid?
2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid has a molecular weight of 240.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetic acid is sourced from PubChem (CID 11149154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).