[(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate

C17H32O9 — CID 57021586

IUPAC[(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate
SMILESCOC[C@@H](C[C@@H](OC)[C@@H](OC)[C@H](OC(C)=O)[C@H](COC)OC)OC(C)=O
InChIInChI=1S/C17H32O9/c1-11(18)25-13(9-20-3)8-14(22-5)16(24-7)17(26-12(2)19)15(23-6)10-21-4/h13-17H,8-10H2,1-7H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyJWWKXLGZWWDFAY-NQNKBUKLSA-N
MW380.43 g/mol
LogP0.58
Rot. Bonds14

About [(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate

[(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate (PubChem CID 57021586) has the molecular formula C17H32O9 and a molecular weight of 380.43 g/mol. Its IUPAC name is [(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate
PubChem CID57021586
Molecular FormulaC17H32O9
Molecular Weight380.43 g/mol
Exact Mass380.20
IUPAC Name[(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate
SMILESCOC[C@@H](C[C@@H](OC)[C@@H](OC)[C@H](OC(C)=O)[C@H](COC)OC)OC(C)=O
InChIInChI=1S/C17H32O9/c1-11(18)25-13(9-20-3)8-14(22-5)16(24-7)17(26-12(2)19)15(23-6)10-21-4/h13-17H,8-10H2,1-7H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyJWWKXLGZWWDFAY-NQNKBUKLSA-N
XLogP0.58
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate?
The IUPAC name of [(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate (CID 57021586) is [(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate.
What is the SMILES notation for [(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate?
The canonical SMILES for [(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate is COC[C@@H](C[C@@H](OC)[C@@H](OC)[C@H](OC(C)=O)[C@H](COC)OC)OC(C)=O.
What is the InChIKey of [(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate?
The InChIKey is JWWKXLGZWWDFAY-NQNKBUKLSA-N. The full InChI is InChI=1S/C17H32O9/c1-11(18)25-13(9-20-3)8-14(22-5)16(24-7)17(26-12(2)19)15(23-6)10-21-4/h13-17H,8-10H2,1-7H3/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of [(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate?
[(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate has a molecular weight of 380.43 g/mol, XLogP of 0.58, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate is sourced from PubChem (CID 57021586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).