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

C19H32O8 — CID 11292179

IUPAC(2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C(/C=C/[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C[C@H](O)[C@@H]1O
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/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1
InChIKeyBKOVCSFRZJRYIO-OVNIWKDCSA-N
MW388.46 g/mol
LogP-0.78
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11292179) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11292179
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name(2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C(/C=C/[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C[C@H](O)[C@@H]1O
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/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1
InChIKeyBKOVCSFRZJRYIO-OVNIWKDCSA-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

Analyze (2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 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

5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol
CID 162848305
(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
(6S)-6-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-3-en-1-one
CID 162989354
4-hydroxy-3,5,5-trimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 101020610
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 23757167
3,5,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 131752058
(4S)-4-hydroxy-3,5,5-trimethyl-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 174201193
(4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 163014445
(4R)-3,5,5-trimethyl-4-[(E,3S)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 163014440
(2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,4S,5R,6S)-4,5-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102338784
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol
CID 174160039
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11292179) is (2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=C(/C=C/[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BKOVCSFRZJRYIO-OVNIWKDCSA-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/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-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 (2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11292179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).