(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol

C11H20O7 — CID 102571608

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol
SMILESC=CC(C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O7/c1-3-11(2,16)5-17-10-9(15)8(14)7(13)6(4-12)18-10/h3,6-10,12-16H,1,4-5H2,2H3/t6-,7-,8+,9-,10-,11?/m1/s1
InChIKeyGKMKEUWZFLWKKU-NBNGTGRASA-N
MW264.27 g/mol
LogP-2.26
Rot. Bonds5

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol (PubChem CID 102571608) has the molecular formula C11H20O7 and a molecular weight of 264.27 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol
PubChem CID102571608
Molecular FormulaC11H20O7
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol
SMILESC=CC(C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O7/c1-3-11(2,16)5-17-10-9(15)8(14)7(13)6(4-12)18-10/h3,6-10,12-16H,1,4-5H2,2H3/t6-,7-,8+,9-,10-,11?/m1/s1
InChIKeyGKMKEUWZFLWKKU-NBNGTGRASA-N
XLogP-2.26
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 5-2.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S,6R)-2-((Z)-hex-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5318045
NCGC00384625-01_C16H28O10_2-Methyl-3-buten-2-yl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside
CID 11794150
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-Methylbut-3-En-2-Yloxy)Oxane-3,4,5-Triol
CID 5316128
1-Octen-3-yl glucoside
CID 73817234
(2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72725803
2,6-Dimethyl-7-octene-1,6-diol 8-O-glucoside
CID 85197903
prop-2-en-1-yl 4-O-methyl-alpha-D-mannopyranoside
CID 124222715
3-Hexenyl-beta-glucopyranoside
CID 5318046
3-Methylbut-3-enyl beta-d-glucopyranoside
CID 14239302
Lentzeoside E
CID 129909621
3-Hexenyl beta-d-glucopyranoside
CID 125625
2-Hex-3-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73981610

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol (CID 102571608) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol is C=CC(C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol?
The InChIKey is GKMKEUWZFLWKKU-NBNGTGRASA-N. The full InChI is InChI=1S/C11H20O7/c1-3-11(2,16)5-17-10-9(15)8(14)7(13)6(4-12)18-10/h3,6-10,12-16H,1,4-5H2,2H3/t6-,7-,8+,9-,10-,11?/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol has a molecular weight of 264.27 g/mol, XLogP of -2.26, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol is sourced from PubChem (CID 102571608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).