(2S,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one

C27H50O4 — CID 134832165

IUPAC(2S,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one
SMILESCCCCCCCCCCCC(=O)C[C@@H]1O[C@H](C(C)(C)C)OC(=O)[C@H]1CCCCCC
InChIInChI=1S/C27H50O4/c1-6-8-10-12-13-14-15-16-17-19-22(28)21-24-23(20-18-11-9-7-2)25(29)31-26(30-24)27(3,4)5/h23-24,26H,6-21H2,1-5H3/t23-,24-,26-/m0/s1
InChIKeyONXSDPDDJBRJNT-GNKBHMEESA-N
MW438.69 g/mol
LogP7.77
Rot. Bonds17

About (2S,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one

(2S,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one (PubChem CID 134832165) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is (2S,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2S,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one
PubChem CID134832165
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name(2S,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one
SMILESCCCCCCCCCCCC(=O)C[C@@H]1O[C@H](C(C)(C)C)OC(=O)[C@H]1CCCCCC
InChIInChI=1S/C27H50O4/c1-6-8-10-12-13-14-15-16-17-19-22(28)21-24-23(20-18-11-9-7-2)25(29)31-26(30-24)27(3,4)5/h23-24,26H,6-21H2,1-5H3/t23-,24-,26-/m0/s1
InChIKeyONXSDPDDJBRJNT-GNKBHMEESA-N
XLogP7.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.77
H-Bond Donors ≤ 50
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,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one?
The IUPAC name of (2S,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one (CID 134832165) is (2S,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one.
What is the SMILES notation for (2S,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one?
The canonical SMILES for (2S,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one is CCCCCCCCCCCC(=O)C[C@@H]1O[C@H](C(C)(C)C)OC(=O)[C@H]1CCCCCC.
What is the InChIKey of (2S,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one?
The InChIKey is ONXSDPDDJBRJNT-GNKBHMEESA-N. The full InChI is InChI=1S/C27H50O4/c1-6-8-10-12-13-14-15-16-17-19-22(28)21-24-23(20-18-11-9-7-2)25(29)31-26(30-24)27(3,4)5/h23-24,26H,6-21H2,1-5H3/t23-,24-,26-/m0/s1.
What are the key properties of (2S,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one?
(2S,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one has a molecular weight of 438.69 g/mol, XLogP of 7.77, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S)-2-tert-butyl-5-hexyl-6-(2-oxotridecyl)-1,3-dioxan-4-one is sourced from PubChem (CID 134832165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).