(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

C19H30O8 — CID 10385469

IUPAC(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
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)CC2(C)C
InChIInChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18+,19-/m0/s1
InChIKeyRZPOXAOUEYNXNO-VLSJDARNSA-N
MW386.44 g/mol
LogP-0.34
Rot. Bonds5

About (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

(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 (PubChem CID 10385469) has the molecular formula C19H30O8 and a molecular weight of 386.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10385469
Molecular FormulaC19H30O8
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Name(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
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)CC2(C)C
InChIInChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18+,19-/m0/s1
InChIKeyRZPOXAOUEYNXNO-VLSJDARNSA-N
XLogP-0.34
TPSA128.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)CC2(C)C.
What is the InChIKey of (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?
The InChIKey is RZPOXAOUEYNXNO-VLSJDARNSA-N. The full InChI is InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 386.44 g/mol, XLogP of -0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10385469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).