(E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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

C19H30O9 — CID 162929151

IUPAC(E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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
SMILESCC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)C2(C)C
InChIInChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)15(25)10(7-18(19,4)28-19)26-16-14(24)13(23)12(22)11(8-20)27-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/b6-5+/t10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1
InChIKeyFIQIJTGYCDYNPQ-JARCUUKLSA-N
MW402.44 g/mol
LogP-1.36
Rot. Bonds5

About (E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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

(E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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 (PubChem CID 162929151) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is (E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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.

Molecular Properties

Compound Name(E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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
PubChem CID162929151
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Name(E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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
SMILESCC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)C2(C)C
InChIInChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)15(25)10(7-18(19,4)28-19)26-16-14(24)13(23)12(22)11(8-20)27-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/b6-5+/t10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1
InChIKeyFIQIJTGYCDYNPQ-JARCUUKLSA-N
XLogP-1.36
TPSA149.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-hydroxy-2,2,6-trimethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one
CID 73019034
(E)-4-[(3S,4R)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one
CID 162849145
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate
CID 53393673
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162998059

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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?
The IUPAC name of (E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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 162929151) is (E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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.
What is the SMILES notation for (E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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?
The canonical SMILES for (E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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 is CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)C2(C)C.
What is the InChIKey of (E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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?
The InChIKey is FIQIJTGYCDYNPQ-JARCUUKLSA-N. The full InChI is InChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)15(25)10(7-18(19,4)28-19)26-16-14(24)13(23)12(22)11(8-20)27-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/b6-5+/t10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1.
What are the key properties of (E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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?
(E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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 has a molecular weight of 402.44 g/mol, XLogP of -1.36, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,3S,4R,6R)-3-hydroxy-2,2,6-trimethyl-4-[(2R,3R,4R,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 is sourced from PubChem (CID 162929151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).