(2S,4R)-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid

C13H22O5 — CID 6668413

IUPAC(2S,4R)-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(C)[C@@H]1C=C(C(=O)O)O[C@H](OCCCCO)C1
InChIInChI=1S/C13H22O5/c1-9(2)10-7-11(13(15)16)18-12(8-10)17-6-4-3-5-14/h7,9-10,12,14H,3-6,8H2,1-2H3,(H,15,16)/t10-,12+/m1/s1
InChIKeySJZPWAAOKOUDQY-PWSUYJOCSA-N
MW258.31 g/mol
LogP1.76
Rot. Bonds7

About (2S,4R)-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,4R)-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 6668413) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (2S,4R)-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID6668413
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(2S,4R)-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(C)[C@@H]1C=C(C(=O)O)O[C@H](OCCCCO)C1
InChIInChI=1S/C13H22O5/c1-9(2)10-7-11(13(15)16)18-12(8-10)17-6-4-3-5-14/h7,9-10,12,14H,3-6,8H2,1-2H3,(H,15,16)/t10-,12+/m1/s1
InChIKeySJZPWAAOKOUDQY-PWSUYJOCSA-N
XLogP1.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,4R)-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 6668413) is (2S,4R)-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(4-hydroxybutoxy)-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](OCCCCO)C1.
What is the InChIKey of (2S,4R)-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is SJZPWAAOKOUDQY-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H22O5/c1-9(2)10-7-11(13(15)16)18-12(8-10)17-6-4-3-5-14/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-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,4R)-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 258.31 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 6668413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).