(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol

C24H42O12 — CID 163091013

IUPAC(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol
SMILESC[C@@H]1C[C@H](O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H42O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-6,12-21,25-32H,7-11H2,1-4H3/b6-5+/t12-,13+,14+,15-,16-,17+,18-,19+,20-,21+,23-,24-/m1/s1
InChIKeyXNJLHEUMVJRZFZ-DRFLWEANSA-N
MW522.59 g/mol
LogP-2.24
Rot. Bonds8

About (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol (PubChem CID 163091013) has the molecular formula C24H42O12 and a molecular weight of 522.59 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol
PubChem CID163091013
Molecular FormulaC24H42O12
Molecular Weight522.59 g/mol
Exact Mass522.27
IUPAC Name(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol
SMILESC[C@@H]1C[C@H](O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H42O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-6,12-21,25-32H,7-11H2,1-4H3/b6-5+/t12-,13+,14+,15-,16-,17+,18-,19+,20-,21+,23-,24-/m1/s1
InChIKeyXNJLHEUMVJRZFZ-DRFLWEANSA-N
XLogP-2.24
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 5-2.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol with MolForge

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Related Compounds

2-[4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73319510
4-[(E)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 102003016
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 637312
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 101252067
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163047311
2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methylbutanenitrile
CID 75528793
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(1R,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4,5-triol
CID 162874340
(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
[(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate
CID 162989351
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-methylpent-3-enoxy)oxane-3,4,5-triol
CID 10596789
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol
CID 72683307
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
CID 14805258

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol (CID 163091013) is (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol is C[C@@H]1C[C@H](O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is XNJLHEUMVJRZFZ-DRFLWEANSA-N. The full InChI is InChI=1S/C24H42O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-6,12-21,25-32H,7-11H2,1-4H3/b6-5+/t12-,13+,14+,15-,16-,17+,18-,19+,20-,21+,23-,24-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 522.59 g/mol, XLogP of -2.24, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 163091013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).