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

C10H18O7 — CID 160711349

IUPAC[(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate
SMILESCC(C)(C)O[C@@H]1OC(OC=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18O7/c1-10(2,3)17-9-7(14)5(12)6(13)8(16-9)15-4-11/h4-9,12-14H,1-3H3/t5-,6-,7+,8?,9-/m0/s1
InChIKeyHGIKVNQCTRNUTL-DADKVEHESA-N
MW250.25 g/mol
LogP-1.26
Rot. Bonds3

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

[(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate (PubChem CID 160711349) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate
PubChem CID160711349
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Name[(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate
SMILESCC(C)(C)O[C@@H]1OC(OC=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18O7/c1-10(2,3)17-9-7(14)5(12)6(13)8(16-9)15-4-11/h4-9,12-14H,1-3H3/t5-,6-,7+,8?,9-/m0/s1
InChIKeyHGIKVNQCTRNUTL-DADKVEHESA-N
XLogP-1.26
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate
CID 175622893
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 170193268
(2S,3R,4R,5S,6R)-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol
CID 158611097
[(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
(2R,4S,5S)-2-[(3S,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174111415
5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid
CID 155647280
[6-[(2E)-2-(ethylhydrazinylidene)propyl]-3,4,5-trihydroxyoxan-2-yl] formate
CID 89197685
(4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate
CID 58513034
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
[3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 171745136
[3,4-dihydroxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl] formate
CID 142649290

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate?
The IUPAC name of [(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate (CID 160711349) is [(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate.
What is the SMILES notation for [(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate?
The canonical SMILES for [(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate is CC(C)(C)O[C@@H]1OC(OC=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate?
The InChIKey is HGIKVNQCTRNUTL-DADKVEHESA-N. The full InChI is InChI=1S/C10H18O7/c1-10(2,3)17-9-7(14)5(12)6(13)8(16-9)15-4-11/h4-9,12-14H,1-3H3/t5-,6-,7+,8?,9-/m0/s1.
What are the key properties of [(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate?
[(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate has a molecular weight of 250.25 g/mol, XLogP of -1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate is sourced from PubChem (CID 160711349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).