[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate

C24H44O4 — CID 11090576

IUPAC[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate
SMILESCCCCCCCCCCC[C@H]1C[C@@H](OC(C)=O)[C@@H](CCCCCC)C(=O)O1
InChIInChI=1S/C24H44O4/c1-4-6-8-10-11-12-13-14-15-17-21-19-23(27-20(3)25)22(24(26)28-21)18-16-9-7-5-2/h21-23H,4-19H2,1-3H3/t21-,22+,23+/m0/s1
InChIKeyXGOMFMVXVPHOGK-YTFSRNRJSA-N
MW396.61 g/mol
LogP6.74
Rot. Bonds16

About [(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate

[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate (PubChem CID 11090576) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is [(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate
PubChem CID11090576
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate
SMILESCCCCCCCCCCC[C@H]1C[C@@H](OC(C)=O)[C@@H](CCCCCC)C(=O)O1
InChIInChI=1S/C24H44O4/c1-4-6-8-10-11-12-13-14-15-17-21-19-23(27-20(3)25)22(24(26)28-21)18-16-9-7-5-2/h21-23H,4-19H2,1-3H3/t21-,22+,23+/m0/s1
InChIKeyXGOMFMVXVPHOGK-YTFSRNRJSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate with MolForge

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Related Compounds

3-hexyl-4-hydroxy-6-undecyloxan-2-one
CID 10665857
[(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate
CID 22853396
(3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate
CID 46781652
(3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one
CID 11015653
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
3-chloro-5-octyloxolan-2-one
CID 3017732
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277
2-oxo-5-pentyloxolane-3-carboxylic acid
CID 131751115
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017
S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate
CID 11022039
(3S,5R)-5-butyl-3-chlorooxolan-2-one
CID 92951740
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate?
The IUPAC name of [(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate (CID 11090576) is [(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate.
What is the SMILES notation for [(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate?
The canonical SMILES for [(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate is CCCCCCCCCCC[C@H]1C[C@@H](OC(C)=O)[C@@H](CCCCCC)C(=O)O1.
What is the InChIKey of [(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate?
The InChIKey is XGOMFMVXVPHOGK-YTFSRNRJSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-6-8-10-11-12-13-14-15-17-21-19-23(27-20(3)25)22(24(26)28-21)18-16-9-7-5-2/h21-23H,4-19H2,1-3H3/t21-,22+,23+/m0/s1.
What are the key properties of [(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate?
[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate has a molecular weight of 396.61 g/mol, XLogP of 6.74, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate is sourced from PubChem (CID 11090576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).