(2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol

C9H16O6 — CID 174775213

IUPAC(2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol
SMILESCC(C)=C(O)C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H16O6/c1-3(2)4(10)5(11)8-6(12)7(13)9(14)15-8/h5-14H,1-2H3/t5?,6-,7+,8+,9-/m0/s1
InChIKeyDFMFZTRATASQTP-YOBQRZKDSA-N
MW220.22 g/mol
LogP-1.36
Rot. Bonds2

About (2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol

(2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol (PubChem CID 174775213) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol
PubChem CID174775213
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol
SMILESCC(C)=C(O)C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H16O6/c1-3(2)4(10)5(11)8-6(12)7(13)9(14)15-8/h5-14H,1-2H3/t5?,6-,7+,8+,9-/m0/s1
InChIKeyDFMFZTRATASQTP-YOBQRZKDSA-N
XLogP-1.36
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-5-[(1S)-1-hydroxyethyl]oxolane-2,3,4-triol
CID 22885266
actinium;(2R,4R,5S)-5-[(1S)-1-hydroxyethyl]oxolane-2,3,4-triol
CID 58666535
(2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 69404647
(2R)-5-[(1S)-1-hydroxypropyl]oxolane-2,3,4-triol
CID 138717575
[hydroxy-[(2S,3S,4S)-3,4,5-trihydroxyoxolan-2-yl]methyl]-trioxidophosphanium
CID 102233403
6-[fluoro(hydroxy)methyl]oxane-2,3,4,5-tetrol
CID 67723200
(3R,4S,5R,6S)-6-[amino(hydroxy)methyl]oxane-2,3,4,5-tetrol
CID 67877059
(2R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol
CID 137349473
(2S,3S,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol
CID 67949243
(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 129307306
(3R,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol
CID 15560221
(3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 15560232

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol?
The IUPAC name of (2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol (CID 174775213) is (2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol.
What is the SMILES notation for (2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol?
The canonical SMILES for (2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol is CC(C)=C(O)C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol?
The InChIKey is DFMFZTRATASQTP-YOBQRZKDSA-N. The full InChI is InChI=1S/C9H16O6/c1-3(2)4(10)5(11)8-6(12)7(13)9(14)15-8/h5-14H,1-2H3/t5?,6-,7+,8+,9-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol?
(2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol has a molecular weight of 220.22 g/mol, XLogP of -1.36, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-5-(1,2-dihydroxy-3-methylbut-2-enyl)oxolane-2,3,4-triol is sourced from PubChem (CID 174775213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).