methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate

C14H24O8 — CID 20647762

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate
SMILESC=CCCC[C@H](OC)O[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H24O8/c1-4-5-6-7-8(19-2)21-14-11(17)9(15)10(16)12(22-14)13(18)20-3/h4,8-12,14-17H,1,5-7H2,2-3H3/t8-,9+,10+,11-,12+,14-/m1/s1
InChIKeyJPMALUAXIVFJSX-CBIHJVFNSA-N
MW320.34 g/mol
LogP-0.69
Rot. Bonds8

About methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate (PubChem CID 20647762) has the molecular formula C14H24O8 and a molecular weight of 320.34 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate
PubChem CID20647762
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate
SMILESC=CCCC[C@H](OC)O[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H24O8/c1-4-5-6-7-8(19-2)21-14-11(17)9(15)10(16)12(22-14)13(18)20-3/h4,8-12,14-17H,1,5-7H2,2-3H3/t8-,9+,10+,11-,12+,14-/m1/s1
InChIKeyJPMALUAXIVFJSX-CBIHJVFNSA-N
XLogP-0.69
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate (CID 20647762) is methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate is C=CCCC[C@H](OC)O[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate?
The InChIKey is JPMALUAXIVFJSX-CBIHJVFNSA-N. The full InChI is InChI=1S/C14H24O8/c1-4-5-6-7-8(19-2)21-14-11(17)9(15)10(16)12(22-14)13(18)20-3/h4,8-12,14-17H,1,5-7H2,2-3H3/t8-,9+,10+,11-,12+,14-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate has a molecular weight of 320.34 g/mol, XLogP of -0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R)-1-methoxyhex-5-enoxy]oxane-2-carboxylate is sourced from PubChem (CID 20647762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).