[(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate

C16H28O7 — CID 102088666

IUPAC[(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate
SMILESCC(=O)OC[C@@](C)(O)[C@H]1CCCC[C@H]([C@](C)(O)COC(C)=O)O1
InChIInChI=1S/C16H28O7/c1-11(17)21-9-15(3,19)13-7-5-6-8-14(23-13)16(4,20)10-22-12(2)18/h13-14,19-20H,5-10H2,1-4H3/t13-,14-,15-,16-/m1/s1
InChIKeyCFLPSGYHPSQXQD-KLHDSHLOSA-N
MW332.39 g/mol
LogP0.94
Rot. Bonds6

About [(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate

[(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate (PubChem CID 102088666) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is [(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate
PubChem CID102088666
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name[(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate
SMILESCC(=O)OC[C@@](C)(O)[C@H]1CCCC[C@H]([C@](C)(O)COC(C)=O)O1
InChIInChI=1S/C16H28O7/c1-11(17)21-9-15(3,19)13-7-5-6-8-14(23-13)16(4,20)10-22-12(2)18/h13-14,19-20H,5-10H2,1-4H3/t13-,14-,15-,16-/m1/s1
InChIKeyCFLPSGYHPSQXQD-KLHDSHLOSA-N
XLogP0.94
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate?
The IUPAC name of [(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate (CID 102088666) is [(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate.
What is the SMILES notation for [(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate?
The canonical SMILES for [(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate is CC(=O)OC[C@@](C)(O)[C@H]1CCCC[C@H]([C@](C)(O)COC(C)=O)O1.
What is the InChIKey of [(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate?
The InChIKey is CFLPSGYHPSQXQD-KLHDSHLOSA-N. The full InChI is InChI=1S/C16H28O7/c1-11(17)21-9-15(3,19)13-7-5-6-8-14(23-13)16(4,20)10-22-12(2)18/h13-14,19-20H,5-10H2,1-4H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of [(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate?
[(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate has a molecular weight of 332.39 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate is sourced from PubChem (CID 102088666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).