[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate

C17H22O9 — CID 155658949

IUPAC[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate
SMILESCOC(C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C(OC)c1ccccc1
InChIInChI=1S/C17H22O9/c1-23-14(9-6-4-3-5-7-9)15(24-2)16(22)26-17-13(21)12(20)11(19)10(8-18)25-17/h3-7,10-13,17-21H,8H2,1-2H3/t10-,11-,12+,13-,17?/m1/s1
InChIKeyMLXGTCXWDQNMCP-KLPGCOHVSA-N
MW370.35 g/mol
LogP-1.01
Rot. Bonds6

About [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate (PubChem CID 155658949) has the molecular formula C17H22O9 and a molecular weight of 370.35 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate
PubChem CID155658949
Molecular FormulaC17H22O9
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate
SMILESCOC(C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C(OC)c1ccccc1
InChIInChI=1S/C17H22O9/c1-23-14(9-6-4-3-5-7-9)15(24-2)16(22)26-17-13(21)12(20)11(19)10(8-18)25-17/h3-7,10-13,17-21H,8H2,1-2H3/t10-,11-,12+,13-,17?/m1/s1
InChIKeyMLXGTCXWDQNMCP-KLPGCOHVSA-N
XLogP-1.01
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
(3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118918094
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 101090470
1-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91101493
1-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91412699
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-phenylpropanoate
CID 10358137
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6-dimethylbenzoate
CID 165356002
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate
CID 174674643
[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzenecarboperoxoate
CID 174313829
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate?
The IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate (CID 155658949) is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate.
What is the SMILES notation for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate?
The canonical SMILES for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate is COC(C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C(OC)c1ccccc1.
What is the InChIKey of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate?
The InChIKey is MLXGTCXWDQNMCP-KLPGCOHVSA-N. The full InChI is InChI=1S/C17H22O9/c1-23-14(9-6-4-3-5-7-9)15(24-2)16(22)26-17-13(21)12(20)11(19)10(8-18)25-17/h3-7,10-13,17-21H,8H2,1-2H3/t10-,11-,12+,13-,17?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate?
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate has a molecular weight of 370.35 g/mol, XLogP of -1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate is sourced from PubChem (CID 155658949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).