2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate

C20H34O6 — CID 89364489

IUPAC2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate
SMILESCC(C)COC(=O)OC(=O)[C@@H](C[C@@H](C)[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C
InChIInChI=1S/C20H34O6/c1-11(2)10-24-20(23)26-19(22)15(12(3)4)8-14(7)17-9-16(13(5)6)18(21)25-17/h11-17H,8-10H2,1-7H3/t14-,15+,16+,17+/m1/s1
InChIKeyQLXLNOOZVBGJLK-QZWWFDLISA-N
MW370.49 g/mol
LogP4.21
Rot. Bonds8

About 2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate

2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate (PubChem CID 89364489) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate
PubChem CID89364489
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate
SMILESCC(C)COC(=O)OC(=O)[C@@H](C[C@@H](C)[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C
InChIInChI=1S/C20H34O6/c1-11(2)10-24-20(23)26-19(22)15(12(3)4)8-14(7)17-9-16(13(5)6)18(21)25-17/h11-17H,8-10H2,1-7H3/t14-,15+,16+,17+/m1/s1
InChIKeyQLXLNOOZVBGJLK-QZWWFDLISA-N
XLogP4.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate?
The IUPAC name of 2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate (CID 89364489) is 2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate.
What is the SMILES notation for 2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate?
The canonical SMILES for 2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate is CC(C)COC(=O)OC(=O)[C@@H](C[C@@H](C)[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C.
What is the InChIKey of 2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate?
The InChIKey is QLXLNOOZVBGJLK-QZWWFDLISA-N. The full InChI is InChI=1S/C20H34O6/c1-11(2)10-24-20(23)26-19(22)15(12(3)4)8-14(7)17-9-16(13(5)6)18(21)25-17/h11-17H,8-10H2,1-7H3/t14-,15+,16+,17+/m1/s1.
What are the key properties of 2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate?
2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate has a molecular weight of 370.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl (2S,4R)-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylpentanoate is sourced from PubChem (CID 89364489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).