3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid

C36H68O10 — CID 102404184

IUPAC3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid
SMILESCC(C)CCCC(CCC(CC(=O)O)OC(=O)C[C@@H](O)CC[C@H](O)CCCC(C)C)OC(=O)C[C@@H](O)CC[C@H](O)CCCC(C)C
InChIInChI=1S/C36H68O10/c1-25(2)10-7-13-28(37)16-18-30(39)22-35(43)45-32(15-9-12-27(5)6)20-21-33(24-34(41)42)46-36(44)23-31(40)19-17-29(38)14-8-11-26(3)4/h25-33,37-40H,7-24H2,1-6H3,(H,41,42)/t28-,29-,30+,31+,32?,33?/m1/s1
InChIKeyXSRYVXMFZUWXFT-OFATYOIPSA-N
MW660.93 g/mol
LogP6.33
Rot. Bonds29

About 3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid

3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid (PubChem CID 102404184) has the molecular formula C36H68O10 and a molecular weight of 660.93 g/mol. Its IUPAC name is 3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid.

Molecular Properties

Compound Name3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid
PubChem CID102404184
Molecular FormulaC36H68O10
Molecular Weight660.93 g/mol
Exact Mass660.48
IUPAC Name3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid
SMILESCC(C)CCCC(CCC(CC(=O)O)OC(=O)C[C@@H](O)CC[C@H](O)CCCC(C)C)OC(=O)C[C@@H](O)CC[C@H](O)CCCC(C)C
InChIInChI=1S/C36H68O10/c1-25(2)10-7-13-28(37)16-18-30(39)22-35(43)45-32(15-9-12-27(5)6)20-21-33(24-34(41)42)46-36(44)23-31(40)19-17-29(38)14-8-11-26(3)4/h25-33,37-40H,7-24H2,1-6H3,(H,41,42)/t28-,29-,30+,31+,32?,33?/m1/s1
InChIKeyXSRYVXMFZUWXFT-OFATYOIPSA-N
XLogP6.33
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.93
LogP ≤ 56.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid with MolForge

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Related Compounds

(3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid
CID 134832729
3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid
CID 90927786
3-(3-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364
3-(3-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018
3-(3-hydroxydecanoyloxy)hexadecanoic acid
CID 139584015
3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
CID 171337257
3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid
CID 87327032
(3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid
CID 162945086
[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818
[3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium
CID 156961765
6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid
CID 18687211
[3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium
CID 156962590

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid?
The IUPAC name of 3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid (CID 102404184) is 3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid.
What is the SMILES notation for 3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid?
The canonical SMILES for 3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid is CC(C)CCCC(CCC(CC(=O)O)OC(=O)C[C@@H](O)CC[C@H](O)CCCC(C)C)OC(=O)C[C@@H](O)CC[C@H](O)CCCC(C)C.
What is the InChIKey of 3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid?
The InChIKey is XSRYVXMFZUWXFT-OFATYOIPSA-N. The full InChI is InChI=1S/C36H68O10/c1-25(2)10-7-13-28(37)16-18-30(39)22-35(43)45-32(15-9-12-27(5)6)20-21-33(24-34(41)42)46-36(44)23-31(40)19-17-29(38)14-8-11-26(3)4/h25-33,37-40H,7-24H2,1-6H3,(H,41,42)/t28-,29-,30+,31+,32?,33?/m1/s1.
What are the key properties of 3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid?
3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid has a molecular weight of 660.93 g/mol, XLogP of 6.33, 29 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid is sourced from PubChem (CID 102404184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).