methyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate

C19H32O8 — CID 67858555

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

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

methyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate (PubChem CID 67858555) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate
PubChem CID67858555
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Namemethyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate
SMILESC=CCO[C@H]1[C@@H](OCCCCCC(=O)OC)O[C@H](CO)[C@H](O)[C@@H]1OCC=C
InChIInChI=1S/C19H32O8/c1-4-10-24-17-16(22)14(13-20)27-19(18(17)25-11-5-2)26-12-8-6-7-9-15(21)23-3/h4-5,14,16-20,22H,1-2,6-13H2,3H3/t14-,16+,17+,18-,19+/m1/s1
InChIKeyQTRCCXLWLIRHEN-WRNCNIFXSA-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'}

Analyze methyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate with MolForge

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Related Compounds

methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70131851
methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 70132238
methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70131310
methyl 9-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxynonanoate
CID 10909228
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 11203045
methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
CID 101024553
methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate
CID 10819890
methyl 6-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyhexanoate
CID 100922016
methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 77464672
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;methyl tetradecanoate
CID 67762659

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate?
The IUPAC name of methyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate (CID 67858555) is methyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate is C=CCO[C@H]1[C@@H](OCCCCCC(=O)OC)O[C@H](CO)[C@H](O)[C@@H]1OCC=C.
What is the InChIKey of methyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate?
The InChIKey is QTRCCXLWLIRHEN-WRNCNIFXSA-N. The full InChI is InChI=1S/C19H32O8/c1-4-10-24-17-16(22)14(13-20)27-19(18(17)25-11-5-2)26-12-8-6-7-9-15(21)23-3/h4-5,14,16-20,22H,1-2,6-13H2,3H3/t14-,16+,17+,18-,19+/m1/s1.
What are the key properties of methyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate?
methyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)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-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate is sourced from PubChem (CID 67858555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).