(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one

C24H40O12 — CID 162888188

IUPAC(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESC[C@H](CC[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O
InChIInChI=1S/C24H40O12/c1-12(4-5-15-13(8-25)6-14(28)7-23(15,2)3)34-21-19(18(30)17(29)16(9-26)35-21)36-22-20(31)24(32,10-27)11-33-22/h6,12,15-22,25-27,29-32H,4-5,7-11H2,1-3H3/t12-,15-,16-,17-,18+,19-,20+,21-,22+,24-/m1/s1
InChIKeyOSZURJBDUAULQA-IETQCWDTSA-N
MW520.57 g/mol
LogP-2.03
Rot. Bonds10

About (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one

(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 162888188) has the molecular formula C24H40O12 and a molecular weight of 520.57 g/mol. Its IUPAC name is (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID162888188
Molecular FormulaC24H40O12
Molecular Weight520.57 g/mol
Exact Mass520.25
IUPAC Name(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESC[C@H](CC[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O
InChIInChI=1S/C24H40O12/c1-12(4-5-15-13(8-25)6-14(28)7-23(15,2)3)34-21-19(18(30)17(29)16(9-26)35-21)36-22-20(31)24(32,10-27)11-33-22/h6,12,15-22,25-27,29-32H,4-5,7-11H2,1-3H3/t12-,15-,16-,17-,18+,19-,20+,21-,22+,24-/m1/s1
InChIKeyOSZURJBDUAULQA-IETQCWDTSA-N
XLogP-2.03
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 5-2.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 11799683
4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 51136515
5-[3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yloxy]oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162886585
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
(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
(4S)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
CID 163101719
(4R)-3-(hydroxymethyl)-5,5-dimethyl-4-[(E,3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 162957029
(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4-diol
CID 10668916
4-hydroxy-3,5,5-trimethyl-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
CID 100933902
4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 75996015
methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate
CID 163012132
[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 162931147

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one (CID 162888188) is (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one is C[C@H](CC[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O.
What is the InChIKey of (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is OSZURJBDUAULQA-IETQCWDTSA-N. The full InChI is InChI=1S/C24H40O12/c1-12(4-5-15-13(8-25)6-14(28)7-23(15,2)3)34-21-19(18(30)17(29)16(9-26)35-21)36-22-20(31)24(32,10-27)11-33-22/h6,12,15-22,25-27,29-32H,4-5,7-11H2,1-3H3/t12-,15-,16-,17-,18+,19-,20+,21-,22+,24-/m1/s1.
What are the key properties of (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 520.57 g/mol, XLogP of -2.03, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 162888188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).