methyl 6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate

C16H28O8 — CID 54336104

IUPACmethyl 6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate
SMILESC=CCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OCCCCCC(=O)OC)[C@@H]1O
InChIInChI=1S/C16H28O8/c1-3-8-22-15-13(19)11(10-17)24-16(14(15)20)23-9-6-4-5-7-12(18)21-2/h3,11,13-17,19-20H,1,4-10H2,2H3/t11-,13+,14-,15+,16-/m1/s1
InChIKeyTVOVTZYKULZFMM-MBEZOWKRSA-N
MW348.39 g/mol
LogP-0.25
Rot. Bonds11

About methyl 6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate

methyl 6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate (PubChem CID 54336104) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is methyl 6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate
PubChem CID54336104
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Namemethyl 6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate
SMILESC=CCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OCCCCCC(=O)OC)[C@@H]1O
InChIInChI=1S/C16H28O8/c1-3-8-22-15-13(19)11(10-17)24-16(14(15)20)23-9-6-4-5-7-12(18)21-2/h3,11,13-17,19-20H,1,4-10H2,2H3/t11-,13+,14-,15+,16-/m1/s1
InChIKeyTVOVTZYKULZFMM-MBEZOWKRSA-N
XLogP-0.25
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
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,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate?
The IUPAC name of methyl 6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate (CID 54336104) is methyl 6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate is C=CCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OCCCCCC(=O)OC)[C@@H]1O.
What is the InChIKey of methyl 6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate?
The InChIKey is TVOVTZYKULZFMM-MBEZOWKRSA-N. The full InChI is InChI=1S/C16H28O8/c1-3-8-22-15-13(19)11(10-17)24-16(14(15)20)23-9-6-4-5-7-12(18)21-2/h3,11,13-17,19-20H,1,4-10H2,2H3/t11-,13+,14-,15+,16-/m1/s1.
What are the key properties of methyl 6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate?
methyl 6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate has a molecular weight of 348.39 g/mol, XLogP of -0.25, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-2-yl]oxyhexanoate is sourced from PubChem (CID 54336104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).