[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate

C11H20O6 — CID 175622893

IUPAC[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate
SMILESC[C@@H]1[C@@H](O)[C@H](OC=O)OC(OC(C)(C)C)[C@H]1O
InChIInChI=1S/C11H20O6/c1-6-7(13)9(15-5-12)16-10(8(6)14)17-11(2,3)4/h5-10,13-14H,1-4H3/t6-,7-,8+,9-,10?/m1/s1
InChIKeyLYFQMKLMSBMXJD-ZKZCYXTQSA-N
MW248.27 g/mol
LogP0.01
Rot. Bonds3

About [(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate

[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate (PubChem CID 175622893) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate
PubChem CID175622893
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate
SMILESC[C@@H]1[C@@H](O)[C@H](OC=O)OC(OC(C)(C)C)[C@H]1O
InChIInChI=1S/C11H20O6/c1-6-7(13)9(15-5-12)16-10(8(6)14)17-11(2,3)4/h5-10,13-14H,1-4H3/t6-,7-,8+,9-,10?/m1/s1
InChIKeyLYFQMKLMSBMXJD-ZKZCYXTQSA-N
XLogP0.01
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate
CID 160711349
(2S,3R,4R,5S,6R)-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol
CID 158611097
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 170193268
(3S,4R,6R)-2-(hydroxymethyl)-5-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol
CID 158602862
(4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate
CID 58513034
[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] formate
CID 174303311
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid
CID 170449213
3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 70797512
4-(dimethylamino)-6-methyl-2-[(2-methylpropan-2-yl)oxy]oxan-3-ol
CID 67952449
(2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol
CID 122629741
5-amino-2-(hydroxymethyl)-3-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-ol
CID 155117279
[(2S,3R,4R,5S,6S)-4-acetyloxy-5-fluoro-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] acetate
CID 10590753

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate?
The IUPAC name of [(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate (CID 175622893) is [(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate.
What is the SMILES notation for [(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate?
The canonical SMILES for [(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate is C[C@@H]1[C@@H](O)[C@H](OC=O)OC(OC(C)(C)C)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate?
The InChIKey is LYFQMKLMSBMXJD-ZKZCYXTQSA-N. The full InChI is InChI=1S/C11H20O6/c1-6-7(13)9(15-5-12)16-10(8(6)14)17-11(2,3)4/h5-10,13-14H,1-4H3/t6-,7-,8+,9-,10?/m1/s1.
What are the key properties of [(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate?
[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate has a molecular weight of 248.27 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate is sourced from PubChem (CID 175622893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).