(1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one

C17H24O11 — CID 11441067

IUPAC(1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one
SMILESC=C[C@@H]1C2=CCOC(=O)[C@@]2(O)[C@@H](OC)O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H24O11/c1-3-7-8-4-5-25-15(22)17(8,23)16(24-2)28-13(7)27-14-12(21)11(20)10(19)9(6-18)26-14/h3-4,7,9-14,16,18-21,23H,1,5-6H2,2H3/t7-,9-,10-,11+,12-,13-,14+,16+,17-/m1/s1
InChIKeyGUMTTXZLNRMPHI-XIDGWEBISA-N
MW404.37 g/mol
LogP-2.85
Rot. Bonds5

About (1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one

(1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one (PubChem CID 11441067) has the molecular formula C17H24O11 and a molecular weight of 404.37 g/mol. Its IUPAC name is (1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one.

Molecular Properties

Compound Name(1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one
PubChem CID11441067
Molecular FormulaC17H24O11
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name(1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one
SMILESC=C[C@@H]1C2=CCOC(=O)[C@@]2(O)[C@@H](OC)O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H24O11/c1-3-7-8-4-5-25-15(22)17(8,23)16(24-2)28-13(7)27-14-12(21)11(20)10(19)9(6-18)26-14/h3-4,7,9-14,16,18-21,23H,1,5-6H2,2H3/t7-,9-,10-,11+,12-,13-,14+,16+,17-/m1/s1
InChIKeyGUMTTXZLNRMPHI-XIDGWEBISA-N
XLogP-2.85
TPSA164.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.37
LogP ≤ 5-2.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one?
The IUPAC name of (1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one (CID 11441067) is (1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one.
What is the SMILES notation for (1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one?
The canonical SMILES for (1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one is C=C[C@@H]1C2=CCOC(=O)[C@@]2(O)[C@@H](OC)O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one?
The InChIKey is GUMTTXZLNRMPHI-XIDGWEBISA-N. The full InChI is InChI=1S/C17H24O11/c1-3-7-8-4-5-25-15(22)17(8,23)16(24-2)28-13(7)27-14-12(21)11(20)10(19)9(6-18)26-14/h3-4,7,9-14,16,18-21,23H,1,5-6H2,2H3/t7-,9-,10-,11+,12-,13-,14+,16+,17-/m1/s1.
What are the key properties of (1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one?
(1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one has a molecular weight of 404.37 g/mol, XLogP of -2.85, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,8aS)-4-ethenyl-8a-hydroxy-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,6-tetrahydropyrano[3,4-c]pyran-8-one is sourced from PubChem (CID 11441067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).