2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol

C19H32O8 — CID 131752331

IUPAC2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol
SMILESCC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+
InChIKeyRIUMIKAUMHZQMP-AATRIKPKSA-N
MW388.46 g/mol
LogP-0.54
Rot. Bonds5

About 2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol (PubChem CID 131752331) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol
PubChem CID131752331
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol
SMILESCC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+
InChIKeyRIUMIKAUMHZQMP-AATRIKPKSA-N
XLogP-0.54
TPSA132.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol with MolForge

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Related Compounds

(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside
CID 16745401
alangionoside A
CID 21630900
Phlomuroside
CID 637144
(E)-4-[(1S,4S,6R)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one
CID 10385469
Bridelionoside B
CID 53326026
Pisumionoside
CID 131752765
Kiwiionoside
CID 131752431
(1R,3S,6S)-6-((1E,3S)-3-Hydroxy-1-buten-1-yl)-1,5,5-trimethyl-7-oxabicyclo(4.1.0)hept-3-yl beta-D-glucopyranoside
CID 10023166
(2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71694455
2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol
CID 71694406
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,1S)-3-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-1-methyl-allyloxy]tetrahydropyran-3,4,5-triol
CID 6325144
Rehmaionoside A
CID 10023290

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol (CID 131752331) is 2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol is CC(/C=C/C12OC1(C)CC(O)CC2(C)C)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is RIUMIKAUMHZQMP-AATRIKPKSA-N. The full InChI is InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+.
What are the key properties of 2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 388.46 g/mol, XLogP of -0.54, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 131752331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).