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

C25H40O12 — CID 162886585

IUPAC5-[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
SMILESCC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(OC(=O)CC(C)(O)CC(=O)O)C1O
InChIInChI=1S/C25H40O12/c1-13(5-6-16-14(11-26)7-15(28)8-24(16,2)3)35-23-21(33)22(20(32)17(12-27)36-23)37-19(31)10-25(4,34)9-18(29)30/h7,13,16-17,20-23,26-27,32-34H,5-6,8-12H2,1-4H3,(H,29,30)
InChIKeyYBCOKOFUPPNTNP-UHFFFAOYSA-N
MW532.58 g/mol
LogP-0.33
Rot. Bonds12

About 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

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 (PubChem CID 162886585) has the molecular formula C25H40O12 and a molecular weight of 532.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID162886585
Molecular FormulaC25H40O12
Molecular Weight532.58 g/mol
Exact Mass532.25
IUPAC Name5-[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
SMILESCC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(OC(=O)CC(C)(O)CC(=O)O)C1O
InChIInChI=1S/C25H40O12/c1-13(5-6-16-14(11-26)7-15(28)8-24(16,2)3)35-23-21(33)22(20(32)17(12-27)36-23)37-19(31)10-25(4,34)9-18(29)30/h7,13,16-17,20-23,26-27,32-34H,5-6,8-12H2,1-4H3,(H,29,30)
InChIKeyYBCOKOFUPPNTNP-UHFFFAOYSA-N
XLogP-0.33
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 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 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-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
CID 162888188
(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
(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
(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
[(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
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
3,5,5-trimethyl-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]cyclohex-2-en-1-one
CID 142745533
(3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 102157737
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid
CID 51136583
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(OC(=O)CC(C)(O)CC(=O)O)C1O.
What is the InChIKey of 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?
The InChIKey is YBCOKOFUPPNTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O12/c1-13(5-6-16-14(11-26)7-15(28)8-24(16,2)3)35-23-21(33)22(20(32)17(12-27)36-23)37-19(31)10-25(4,34)9-18(29)30/h7,13,16-17,20-23,26-27,32-34H,5-6,8-12H2,1-4H3,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 532.58 g/mol, XLogP of -0.33, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162886585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).