methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate

C16H28O10 — CID 46944289

IUPACmethyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate
SMILESCOCO[C@H](C(=O)OC)[C@@H](C[C@H]1C[C@@H](OC)[C@H](OCOC)C(=O)O1)OC
InChIInChI=1S/C16H28O10/c1-19-8-24-13(15(17)23-5)11(21-3)6-10-7-12(22-4)14(16(18)26-10)25-9-20-2/h10-14H,6-9H2,1-5H3/t10-,11+,12+,13-,14-/m0/s1
InChIKeyYAPGOKHOJRGLTQ-ZSLBOAEBSA-N
MW380.39 g/mol
LogP-0.13
Rot. Bonds12

About methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate

methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate (PubChem CID 46944289) has the molecular formula C16H28O10 and a molecular weight of 380.39 g/mol. Its IUPAC name is methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate
PubChem CID46944289
Molecular FormulaC16H28O10
Molecular Weight380.39 g/mol
Exact Mass380.17
IUPAC Namemethyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate
SMILESCOCO[C@H](C(=O)OC)[C@@H](C[C@H]1C[C@@H](OC)[C@H](OCOC)C(=O)O1)OC
InChIInChI=1S/C16H28O10/c1-19-8-24-13(15(17)23-5)11(21-3)6-10-7-12(22-4)14(16(18)26-10)25-9-20-2/h10-14H,6-9H2,1-5H3/t10-,11+,12+,13-,14-/m0/s1
InChIKeyYAPGOKHOJRGLTQ-ZSLBOAEBSA-N
XLogP-0.13
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate with MolForge

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Related Compounds

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Pestalrone B
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Simpotentin
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alpha-D-Glucopyranuronic acid, methyl ester, tetraacetate
CID 226478
Methyl 2,3,4-tri-O-acetyl-B-D-glucuronic acid methyl ester
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beta-D-Glucopyranuronic acid, ethyl ester, tetraacetate
CID 90475825
(2S,3S,4S,5R,6R)-6-[1,3-di(octadecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101894520

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate?
The IUPAC name of methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate (CID 46944289) is methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate?
The canonical SMILES for methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate is COCO[C@H](C(=O)OC)[C@@H](C[C@H]1C[C@@H](OC)[C@H](OCOC)C(=O)O1)OC.
What is the InChIKey of methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate?
The InChIKey is YAPGOKHOJRGLTQ-ZSLBOAEBSA-N. The full InChI is InChI=1S/C16H28O10/c1-19-8-24-13(15(17)23-5)11(21-3)6-10-7-12(22-4)14(16(18)26-10)25-9-20-2/h10-14H,6-9H2,1-5H3/t10-,11+,12+,13-,14-/m0/s1.
What are the key properties of methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate?
methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate has a molecular weight of 380.39 g/mol, XLogP of -0.13, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate is sourced from PubChem (CID 46944289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).