(2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid

C15H28O4 — CID 127043555

IUPAC(2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid
SMILESCCCCC[C@]1(CC)C[C@H](CC)[C@@H]([C@H](O)C(=O)O)O1
InChIInChI=1S/C15H28O4/c1-4-7-8-9-15(6-3)10-11(5-2)13(19-15)12(16)14(17)18/h11-13,16H,4-10H2,1-3H3,(H,17,18)/t11-,12-,13-,15+/m0/s1
InChIKeyAMFPUNUKBPDKTB-PWNZVWSESA-N
MW272.38 g/mol
LogP2.98
Rot. Bonds8

About (2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid

(2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid (PubChem CID 127043555) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid
PubChem CID127043555
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid
SMILESCCCCC[C@]1(CC)C[C@H](CC)[C@@H]([C@H](O)C(=O)O)O1
InChIInChI=1S/C15H28O4/c1-4-7-8-9-15(6-3)10-11(5-2)13(19-15)12(16)14(17)18/h11-13,16H,4-10H2,1-3H3,(H,17,18)/t11-,12-,13-,15+/m0/s1
InChIKeyAMFPUNUKBPDKTB-PWNZVWSESA-N
XLogP2.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid (CID 127043555) is (2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid is CCCCC[C@]1(CC)C[C@H](CC)[C@@H]([C@H](O)C(=O)O)O1.
What is the InChIKey of (2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid?
The InChIKey is AMFPUNUKBPDKTB-PWNZVWSESA-N. The full InChI is InChI=1S/C15H28O4/c1-4-7-8-9-15(6-3)10-11(5-2)13(19-15)12(16)14(17)18/h11-13,16H,4-10H2,1-3H3,(H,17,18)/t11-,12-,13-,15+/m0/s1.
What are the key properties of (2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid?
(2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid has a molecular weight of 272.38 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 127043555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).