methyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate

C19H32O8 — CID 15932574

IUPACmethyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate
SMILESC=CCOC[C@H]1O[C@@H](OCCCCCC(=O)OC)[C@H](OCC=C)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H32O8/c1-4-10-24-13-14-16(21)17(22)18(25-11-5-2)19(27-14)26-12-8-6-7-9-15(20)23-3/h4-5,14,16-19,21-22H,1-2,6-13H2,3H3/t14-,16+,17+,18-,19-/m1/s1
InChIKeyKDGGKYBLGIXKMG-QFACEVIFSA-N
MW388.46 g/mol
LogP0.96
Rot. Bonds14

About methyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate

methyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate (PubChem CID 15932574) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate
PubChem CID15932574
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Namemethyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate
SMILESC=CCOC[C@H]1O[C@@H](OCCCCCC(=O)OC)[C@H](OCC=C)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H32O8/c1-4-10-24-13-14-16(21)17(22)18(25-11-5-2)19(27-14)26-12-8-6-7-9-15(20)23-3/h4-5,14,16-19,21-22H,1-2,6-13H2,3H3/t14-,16+,17+,18-,19-/m1/s1
InChIKeyKDGGKYBLGIXKMG-QFACEVIFSA-N
XLogP0.96
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate?
The IUPAC name of methyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate (CID 15932574) is methyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate is C=CCOC[C@H]1O[C@@H](OCCCCCC(=O)OC)[C@H](OCC=C)[C@@H](O)[C@H]1O.
What is the InChIKey of methyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate?
The InChIKey is KDGGKYBLGIXKMG-QFACEVIFSA-N. The full InChI is InChI=1S/C19H32O8/c1-4-10-24-13-14-16(21)17(22)18(25-11-5-2)19(27-14)26-12-8-6-7-9-15(20)23-3/h4-5,14,16-19,21-22H,1-2,6-13H2,3H3/t14-,16+,17+,18-,19-/m1/s1.
What are the key properties of methyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate?
methyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate has a molecular weight of 388.46 g/mol, XLogP of 0.96, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxyhexanoate is sourced from PubChem (CID 15932574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).