2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol

C36H64O20 — CID 162127183

IUPAC2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol
SMILESC=CCC1OC(CO)C(O)C(O)C1O.C=CCC1OC(CO)C(O)C(O)C1O.C=CCC1OC(CO)C(O)C(O)C1O.C=CCC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/4C9H16O5/c4*1-2-3-5-7(11)9(13)8(12)6(4-10)14-5/h4*2,5-13H,1,3-4H2
InChIKeyZIEOYSIYZPZHPR-UHFFFAOYSA-N
MW816.89 g/mol
LogP-6.38
Rot. Bonds12

About 2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol

2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol (PubChem CID 162127183) has the molecular formula C36H64O20 and a molecular weight of 816.89 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol
PubChem CID162127183
Molecular FormulaC36H64O20
Molecular Weight816.89 g/mol
Exact Mass816.40
IUPAC Name2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol
SMILESC=CCC1OC(CO)C(O)C(O)C1O.C=CCC1OC(CO)C(O)C(O)C1O.C=CCC1OC(CO)C(O)C(O)C1O.C=CCC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/4C9H16O5/c4*1-2-3-5-7(11)9(13)8(12)6(4-10)14-5/h4*2,5-13H,1,3-4H2
InChIKeyZIEOYSIYZPZHPR-UHFFFAOYSA-N
XLogP-6.38
TPSA360.60 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.89
LogP ≤ 5-6.38
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol
CID 14259408
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 90368674
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
CID 23250805
prop-2-enyl-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium
CID 6593882
prop-2-enyl-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium
CID 7434654
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol (CID 162127183) is 2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol is C=CCC1OC(CO)C(O)C(O)C1O.C=CCC1OC(CO)C(O)C(O)C1O.C=CCC1OC(CO)C(O)C(O)C1O.C=CCC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol?
The InChIKey is ZIEOYSIYZPZHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H16O5/c4*1-2-3-5-7(11)9(13)8(12)6(4-10)14-5/h4*2,5-13H,1,3-4H2.
What are the key properties of 2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol?
2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol has a molecular weight of 816.89 g/mol, XLogP of -6.38, 12 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol is sourced from PubChem (CID 162127183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).