(2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one

C15H26O4 — CID 53307524

IUPAC(2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESC[C@H](O)CCC[C@@H]1CCC/C=C/[C@@H](O)[C@@H](C)C(=O)O1
InChIInChI=1S/C15H26O4/c1-11(16)7-6-9-13-8-4-3-5-10-14(17)12(2)15(18)19-13/h5,10-14,16-17H,3-4,6-9H2,1-2H3/b10-5+/t11-,12+,13-,14+/m0/s1
InChIKeyYMGQERYDNJZEPK-HXQQQQEKSA-N
MW270.37 g/mol
LogP2.19
Rot. Bonds4

About (2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one

(2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one (PubChem CID 53307524) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
PubChem CID53307524
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESC[C@H](O)CCC[C@@H]1CCC/C=C/[C@@H](O)[C@@H](C)C(=O)O1
InChIInChI=1S/C15H26O4/c1-11(16)7-6-9-13-8-4-3-5-10-14(17)12(2)15(18)19-13/h5,10-14,16-17H,3-4,6-9H2,1-2H3/b10-5+/t11-,12+,13-,14+/m0/s1
InChIKeyYMGQERYDNJZEPK-HXQQQQEKSA-N
XLogP2.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one (CID 53307524) is (2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one is C[C@H](O)CCC[C@@H]1CCC/C=C/[C@@H](O)[C@@H](C)C(=O)O1.
What is the InChIKey of (2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The InChIKey is YMGQERYDNJZEPK-HXQQQQEKSA-N. The full InChI is InChI=1S/C15H26O4/c1-11(16)7-6-9-13-8-4-3-5-10-14(17)12(2)15(18)19-13/h5,10-14,16-17H,3-4,6-9H2,1-2H3/b10-5+/t11-,12+,13-,14+/m0/s1.
What are the key properties of (2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
(2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one has a molecular weight of 270.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6E,8R,9R)-8-hydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 53307524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).