[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate

C28H44O6 — CID 10972824

IUPAC[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate
SMILESCCCCCCC[C@@H](OC1CCCCO1)[C@H](C)C(=O)O[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C28H44O6/c1-5-6-7-8-12-17-24(33-25-18-13-14-19-31-25)22(4)27(29)34-26(21(2)3)28(30)32-20-23-15-10-9-11-16-23/h9-11,15-16,21-22,24-26H,5-8,12-14,17-20H2,1-4H3/t22-,24+,25?,26-/m0/s1
InChIKeyPIADVVBPYUXYNM-JKALNNFOSA-N
MW476.65 g/mol
LogP6.21
Rot. Bonds15

About [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate

[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate (PubChem CID 10972824) has the molecular formula C28H44O6 and a molecular weight of 476.65 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate
PubChem CID10972824
Molecular FormulaC28H44O6
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Name[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate
SMILESCCCCCCC[C@@H](OC1CCCCO1)[C@H](C)C(=O)O[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C28H44O6/c1-5-6-7-8-12-17-24(33-25-18-13-14-19-31-25)22(4)27(29)34-26(21(2)3)28(30)32-20-23-15-10-9-11-16-23/h9-11,15-16,21-22,24-26H,5-8,12-14,17-20H2,1-4H3/t22-,24+,25?,26-/m0/s1
InChIKeyPIADVVBPYUXYNM-JKALNNFOSA-N
XLogP6.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate (CID 10972824) is [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate is CCCCCCC[C@@H](OC1CCCCO1)[C@H](C)C(=O)O[C@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate?
The InChIKey is PIADVVBPYUXYNM-JKALNNFOSA-N. The full InChI is InChI=1S/C28H44O6/c1-5-6-7-8-12-17-24(33-25-18-13-14-19-31-25)22(4)27(29)34-26(21(2)3)28(30)32-20-23-15-10-9-11-16-23/h9-11,15-16,21-22,24-26H,5-8,12-14,17-20H2,1-4H3/t22-,24+,25?,26-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate?
[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate has a molecular weight of 476.65 g/mol, XLogP of 6.21, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate is sourced from PubChem (CID 10972824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).