(4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one

C26H50O4 — CID 144591235

IUPAC(4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one
SMILESCCCCCCCCCCC(CCCCCCCC)COC1O[C@@H](C)C[C@@H](O)C1=O
InChIInChI=1S/C26H50O4/c1-4-6-8-10-12-13-15-17-19-23(18-16-14-11-9-7-5-2)21-29-26-25(28)24(27)20-22(3)30-26/h22-24,26-27H,4-21H2,1-3H3/t22-,23?,24+,26?/m0/s1
InChIKeySPYBIPARXYFJQD-RLHRAOMXSA-N
MW426.68 g/mol
LogP6.97
Rot. Bonds19

About (4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one

(4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one (PubChem CID 144591235) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is (4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one.

Molecular Properties

Compound Name(4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one
PubChem CID144591235
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name(4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one
SMILESCCCCCCCCCCC(CCCCCCCC)COC1O[C@@H](C)C[C@@H](O)C1=O
InChIInChI=1S/C26H50O4/c1-4-6-8-10-12-13-15-17-19-23(18-16-14-11-9-7-5-2)21-29-26-25(28)24(27)20-22(3)30-26/h22-24,26-27H,4-21H2,1-3H3/t22-,23?,24+,26?/m0/s1
InChIKeySPYBIPARXYFJQD-RLHRAOMXSA-N
XLogP6.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 56.97
H-Bond Donors ≤ 51
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 (4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one?
The IUPAC name of (4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one (CID 144591235) is (4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one.
What is the SMILES notation for (4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one?
The canonical SMILES for (4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one is CCCCCCCCCCC(CCCCCCCC)COC1O[C@@H](C)C[C@@H](O)C1=O.
What is the InChIKey of (4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one?
The InChIKey is SPYBIPARXYFJQD-RLHRAOMXSA-N. The full InChI is InChI=1S/C26H50O4/c1-4-6-8-10-12-13-15-17-19-23(18-16-14-11-9-7-5-2)21-29-26-25(28)24(27)20-22(3)30-26/h22-24,26-27H,4-21H2,1-3H3/t22-,23?,24+,26?/m0/s1.
What are the key properties of (4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one?
(4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one has a molecular weight of 426.68 g/mol, XLogP of 6.97, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one is sourced from PubChem (CID 144591235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).