(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol

C15H20O6 — CID 90706898

IUPAC(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol
SMILESC=CCc1ccc([C@]2(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H20O6/c1-2-3-9-4-6-10(7-5-9)15(20)13(18)12(17)11(8-16)21-14(15)19/h2,4-7,11-14,16-20H,1,3,8H2/t11-,12-,13+,14+,15-/m1/s1
InChIKeySZTNOGJVVJHERF-NIFZNCRKSA-N
MW296.32 g/mol
LogP-0.97
Rot. Bonds4

About (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol

(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol (PubChem CID 90706898) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol
PubChem CID90706898
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol
SMILESC=CCc1ccc([C@]2(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H20O6/c1-2-3-9-4-6-10(7-5-9)15(20)13(18)12(17)11(8-16)21-14(15)19/h2,4-7,11-14,16-20H,1,3,8H2/t11-,12-,13+,14+,15-/m1/s1
InChIKeySZTNOGJVVJHERF-NIFZNCRKSA-N
XLogP-0.97
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3-phenyloxane-2,3,4,5-tetrol
CID 57135995
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(4-prop-2-enylphenoxy)oxane-3,4,5-triol
CID 69322896
6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 22286958
(2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 101196422
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol
CID 69278396
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-naphthalen-1-yloxane-2,3,4,5-tetrol
CID 154944068
(2R,3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 118961526
(3S,4R,5R,6S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,3,4,5-tetrol
CID 176884296
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol
CID 69411790
3,3-difluoro-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58092357
N-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 56606853
N-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 18659288

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol (CID 90706898) is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol is C=CCc1ccc([C@]2(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol?
The InChIKey is SZTNOGJVVJHERF-NIFZNCRKSA-N. The full InChI is InChI=1S/C15H20O6/c1-2-3-9-4-6-10(7-5-9)15(20)13(18)12(17)11(8-16)21-14(15)19/h2,4-7,11-14,16-20H,1,3,8H2/t11-,12-,13+,14+,15-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol?
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol has a molecular weight of 296.32 g/mol, XLogP of -0.97, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(4-prop-2-enylphenyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 90706898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).