[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate

C20H32O8 — CID 14807527

IUPAC[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate
SMILESC=C(CCC=C(C)C)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C20H32O8/c1-12(2)7-6-8-13(3)9-10-25-20-19(27-15(5)22)18(24)17(23)16(28-20)11-26-14(4)21/h7,16-20,23-24H,3,6,8-11H2,1-2,4-5H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyYRYNFWXCIFYHLE-OUUBHVDSSA-N
MW400.47 g/mol
LogP1.64
Rot. Bonds10

About [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate (PubChem CID 14807527) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate
PubChem CID14807527
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate
SMILESC=C(CCC=C(C)C)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C20H32O8/c1-12(2)7-6-8-13(3)9-10-25-20-19(27-15(5)22)18(24)17(23)16(28-20)11-26-14(4)21/h7,16-20,23-24H,3,6,8-11H2,1-2,4-5H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyYRYNFWXCIFYHLE-OUUBHVDSSA-N
XLogP1.64
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate (CID 14807527) is [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate is C=C(CCC=C(C)C)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate?
The InChIKey is YRYNFWXCIFYHLE-OUUBHVDSSA-N. The full InChI is InChI=1S/C20H32O8/c1-12(2)7-6-8-13(3)9-10-25-20-19(27-15(5)22)18(24)17(23)16(28-20)11-26-14(4)21/h7,16-20,23-24H,3,6,8-11H2,1-2,4-5H3/t16-,17-,18+,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate has a molecular weight of 400.47 g/mol, XLogP of 1.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 14807527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).