[(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate

C24H44O10 — CID 174070152

IUPAC[(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate
SMILESCC[C@H](C)[C@H](C[C@H](O)CC(C)=O)OC(=O)C[C@@H](O)C[C@H](O[C@@H]1O[C@@H](CO)C(O)C1O)[C@@H](C)CC
InChIInChI=1S/C24H44O10/c1-6-13(3)18(9-16(27)8-15(5)26)32-21(29)11-17(28)10-19(14(4)7-2)33-24-23(31)22(30)20(12-25)34-24/h13-14,16-20,22-25,27-28,30-31H,6-12H2,1-5H3/t13-,14-,16+,17-,18-,19-,20-,22?,23?,24+/m0/s1
InChIKeyYHOMYPJRTNQTOG-PDQJMVAOSA-N
MW492.61 g/mol
LogP0.69
Rot. Bonds16

About [(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate

[(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate (PubChem CID 174070152) has the molecular formula C24H44O10 and a molecular weight of 492.61 g/mol. Its IUPAC name is [(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate.

Molecular Properties

Compound Name[(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate
PubChem CID174070152
Molecular FormulaC24H44O10
Molecular Weight492.61 g/mol
Exact Mass492.29
IUPAC Name[(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate
SMILESCC[C@H](C)[C@H](C[C@H](O)CC(C)=O)OC(=O)C[C@@H](O)C[C@H](O[C@@H]1O[C@@H](CO)C(O)C1O)[C@@H](C)CC
InChIInChI=1S/C24H44O10/c1-6-13(3)18(9-16(27)8-15(5)26)32-21(29)11-17(28)10-19(14(4)7-2)33-24-23(31)22(30)20(12-25)34-24/h13-14,16-20,22-25,27-28,30-31H,6-12H2,1-5H3/t13-,14-,16+,17-,18-,19-,20-,22?,23?,24+/m0/s1
InChIKeyYHOMYPJRTNQTOG-PDQJMVAOSA-N
XLogP0.69
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate with MolForge

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Related Compounds

(3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid
CID 124826348
[(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate
CID 170619971
[(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane
CID 170619970
[(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate
CID 169016201
3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 171608179
5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 45359315
(3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid
CID 100954146
(2R,4S,5R)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163679264
(2R,3R,5S)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163580885
(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid
CID 89016279
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 171608180
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate?
The IUPAC name of [(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate (CID 174070152) is [(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate.
What is the SMILES notation for [(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate?
The canonical SMILES for [(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate is CC[C@H](C)[C@H](C[C@H](O)CC(C)=O)OC(=O)C[C@@H](O)C[C@H](O[C@@H]1O[C@@H](CO)C(O)C1O)[C@@H](C)CC.
What is the InChIKey of [(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate?
The InChIKey is YHOMYPJRTNQTOG-PDQJMVAOSA-N. The full InChI is InChI=1S/C24H44O10/c1-6-13(3)18(9-16(27)8-15(5)26)32-21(29)11-17(28)10-19(14(4)7-2)33-24-23(31)22(30)20(12-25)34-24/h13-14,16-20,22-25,27-28,30-31H,6-12H2,1-5H3/t13-,14-,16+,17-,18-,19-,20-,22?,23?,24+/m0/s1.
What are the key properties of [(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate?
[(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate has a molecular weight of 492.61 g/mol, XLogP of 0.69, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate is sourced from PubChem (CID 174070152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).