2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol

C19H32O6 — CID 131753017

IUPAC2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol
SMILESCC1=C(/C=C/C(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1
InChIInChI=1S/C19H32O6/c1-11-6-5-9-19(3,4)13(11)8-7-12(2)24-18-17(23)16(22)15(21)14(10-20)25-18/h7-8,12,14-18,20-23H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyJGUNLOSHGIQYCT-BQYQJAHWSA-N
MW356.46 g/mol
LogP1.27
Rot. Bonds5

About 2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol (PubChem CID 131753017) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol
PubChem CID131753017
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol
SMILESCC1=C(/C=C/C(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1
InChIInChI=1S/C19H32O6/c1-11-6-5-9-19(3,4)13(11)8-7-12(2)24-18-17(23)16(22)15(21)14(10-20)25-18/h7-8,12,14-18,20-23H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyJGUNLOSHGIQYCT-BQYQJAHWSA-N
XLogP1.27
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol (CID 131753017) is 2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol is CC1=C(/C=C/C(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1.
What is the InChIKey of 2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is JGUNLOSHGIQYCT-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H32O6/c1-11-6-5-9-19(3,4)13(11)8-7-12(2)24-18-17(23)16(22)15(21)14(10-20)25-18/h7-8,12,14-18,20-23H,5-6,9-10H2,1-4H3/b8-7+.
What are the key properties of 2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 356.46 g/mol, XLogP of 1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 131753017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).