(2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid

C13H22O6 — CID 6668834

IUPAC(2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(C)[C@@H]1C=C(C(=O)O)O[C@H](OCCOCCO)C1
InChIInChI=1S/C13H22O6/c1-9(2)10-7-11(13(15)16)19-12(8-10)18-6-5-17-4-3-14/h7,9-10,12,14H,3-6,8H2,1-2H3,(H,15,16)/t10-,12+/m1/s1
InChIKeyQNSHUTVQUOOHEI-PWSUYJOCSA-N
MW274.31 g/mol
LogP1.00
Rot. Bonds8

About (2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 6668834) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID6668834
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(C)[C@@H]1C=C(C(=O)O)O[C@H](OCCOCCO)C1
InChIInChI=1S/C13H22O6/c1-9(2)10-7-11(13(15)16)19-12(8-10)18-6-5-17-4-3-14/h7,9-10,12,14H,3-6,8H2,1-2H3,(H,15,16)/t10-,12+/m1/s1
InChIKeyQNSHUTVQUOOHEI-PWSUYJOCSA-N
XLogP1.00
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 6668834) is (2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(C)[C@@H]1C=C(C(=O)O)O[C@H](OCCOCCO)C1.
What is the InChIKey of (2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is QNSHUTVQUOOHEI-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H22O6/c1-9(2)10-7-11(13(15)16)19-12(8-10)18-6-5-17-4-3-14/h7,9-10,12,14H,3-6,8H2,1-2H3,(H,15,16)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 274.31 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 6668834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).