(3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one

C27H50O4 — CID 11015653

IUPAC(3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one
SMILESCCCCCCCCCCC[C@@H]1C[C@H](OC2CCCCO2)[C@H](CCCCCC)C(=O)O1
InChIInChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-14-18-23-22-25(31-26-20-16-17-21-29-26)24(27(28)30-23)19-15-8-6-4-2/h23-26H,3-22H2,1-2H3/t23-,24+,25+,26?/m1/s1
InChIKeyCXKTUNCOSMLMDG-VHNWMKGBSA-N
MW438.69 g/mol
LogP7.72
Rot. Bonds17

About (3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one

(3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one (PubChem CID 11015653) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is (3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one.

Molecular Properties

Compound Name(3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one
PubChem CID11015653
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name(3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one
SMILESCCCCCCCCCCC[C@@H]1C[C@H](OC2CCCCO2)[C@H](CCCCCC)C(=O)O1
InChIInChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-14-18-23-22-25(31-26-20-16-17-21-29-26)24(27(28)30-23)19-15-8-6-4-2/h23-26H,3-22H2,1-2H3/t23-,24+,25+,26?/m1/s1
InChIKeyCXKTUNCOSMLMDG-VHNWMKGBSA-N
XLogP7.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one with MolForge

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Related Compounds

[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate
CID 11090576
3-hexyl-4-hydroxy-6-undecyloxan-2-one
CID 10665857
6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one
CID 123260317
2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane
CID 67908197
6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one
CID 77459832
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
3-chloro-5-octyloxolan-2-one
CID 3017732
N-cyclohexyl-5-heptyl-2-oxooxolane-3-carboxamide
CID 135072463
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277
2-octacosoxyoxane
CID 11214102
7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 90801439
3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one
CID 10708054

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one?
The IUPAC name of (3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one (CID 11015653) is (3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one.
What is the SMILES notation for (3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one?
The canonical SMILES for (3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one is CCCCCCCCCCC[C@@H]1C[C@H](OC2CCCCO2)[C@H](CCCCCC)C(=O)O1.
What is the InChIKey of (3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one?
The InChIKey is CXKTUNCOSMLMDG-VHNWMKGBSA-N. The full InChI is InChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-14-18-23-22-25(31-26-20-16-17-21-29-26)24(27(28)30-23)19-15-8-6-4-2/h23-26H,3-22H2,1-2H3/t23-,24+,25+,26?/m1/s1.
What are the key properties of (3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one?
(3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one has a molecular weight of 438.69 g/mol, XLogP of 7.72, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one is sourced from PubChem (CID 11015653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).