2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C19H32O8 — CID 72786666

IUPAC2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O
InChIInChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3
InChIKeyBKOVCSFRZJRYIO-UHFFFAOYSA-N
MW388.46 g/mol
LogP-0.78
Rot. Bonds5

About 2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 72786666) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID72786666
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O
InChIInChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3
InChIKeyBKOVCSFRZJRYIO-UHFFFAOYSA-N
XLogP-0.78
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 5-0.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 72786666) is 2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O.
What is the InChIKey of 2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BKOVCSFRZJRYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3.
What are the key properties of 2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 388.46 g/mol, XLogP of -0.78, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 72786666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).