(E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one

C24H38O11 — CID 102133428

IUPAC(E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)CC(O[C@@H]2O[C@H](COC3OC[C@@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C
InChIInChI=1S/C24H38O11/c1-12-7-14(8-23(3,4)15(12)6-5-13(2)26)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h5-6,14,16-22,25,27-31H,7-11H2,1-4H3/b6-5+/t14?,16-,17-,18+,19-,20+,21-,22?,24+/m1/s1
InChIKeyRKLRNJVOTIMZFP-IYKYJKHOSA-N
MW502.56 g/mol
LogP-1.08
Rot. Bonds8

About (E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one

(E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one (PubChem CID 102133428) has the molecular formula C24H38O11 and a molecular weight of 502.56 g/mol. Its IUPAC name is (E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
PubChem CID102133428
Molecular FormulaC24H38O11
Molecular Weight502.56 g/mol
Exact Mass502.24
IUPAC Name(E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)CC(O[C@@H]2O[C@H](COC3OC[C@@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C
InChIInChI=1S/C24H38O11/c1-12-7-14(8-23(3,4)15(12)6-5-13(2)26)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h5-6,14,16-22,25,27-31H,7-11H2,1-4H3/b6-5+/t14?,16-,17-,18+,19-,20+,21-,22?,24+/m1/s1
InChIKeyRKLRNJVOTIMZFP-IYKYJKHOSA-N
XLogP-1.08
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 5-1.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-6-[3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
CID 72809622
(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
(1S,3S,5R,8R)-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]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one
CID 162942899
(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
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 15-methylhexadecanoate
CID 162962627
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol
CID 100915993
(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
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one
CID 23659937
(2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
CID 139587196
(4R)-4-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 71552548
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163059083

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one (CID 102133428) is (E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one is CC(=O)/C=C/C1=C(C)CC(O[C@@H]2O[C@H](COC3OC[C@@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C.
What is the InChIKey of (E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
The InChIKey is RKLRNJVOTIMZFP-IYKYJKHOSA-N. The full InChI is InChI=1S/C24H38O11/c1-12-7-14(8-23(3,4)15(12)6-5-13(2)26)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h5-6,14,16-22,25,27-31H,7-11H2,1-4H3/b6-5+/t14?,16-,17-,18+,19-,20+,21-,22?,24+/m1/s1.
What are the key properties of (E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
(E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one has a molecular weight of 502.56 g/mol, XLogP of -1.08, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(2R,3R,4S,5S,6R)-6-[[(3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one is sourced from PubChem (CID 102133428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).