[(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate

C17H28O7 — CID 71047799

IUPAC[(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C(C)(C)C)C(OC(C)=O)[C@@H](OC(C)=O)C1C
InChIInChI=1S/C17H28O7/c1-9-13(8-21-10(2)18)24-16(17(5,6)7)15(23-12(4)20)14(9)22-11(3)19/h9,13-16H,8H2,1-7H3/t9?,13-,14+,15?,16?/m1/s1
InChIKeyJNCBMSVQTKXXNG-XBKZMQDMSA-N
MW344.40 g/mol
LogP1.86
Rot. Bonds4

About [(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate

[(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate (PubChem CID 71047799) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is [(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate
PubChem CID71047799
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name[(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C(C)(C)C)C(OC(C)=O)[C@@H](OC(C)=O)C1C
InChIInChI=1S/C17H28O7/c1-9-13(8-21-10(2)18)24-16(17(5,6)7)15(23-12(4)20)14(9)22-11(3)19/h9,13-16H,8H2,1-7H3/t9?,13-,14+,15?,16?/m1/s1
InChIKeyJNCBMSVQTKXXNG-XBKZMQDMSA-N
XLogP1.86
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate (CID 71047799) is [(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(C(C)(C)C)C(OC(C)=O)[C@@H](OC(C)=O)C1C.
What is the InChIKey of [(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate?
The InChIKey is JNCBMSVQTKXXNG-XBKZMQDMSA-N. The full InChI is InChI=1S/C17H28O7/c1-9-13(8-21-10(2)18)24-16(17(5,6)7)15(23-12(4)20)14(9)22-11(3)19/h9,13-16H,8H2,1-7H3/t9?,13-,14+,15?,16?/m1/s1.
What are the key properties of [(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate?
[(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate has a molecular weight of 344.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 71047799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).