(3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate

C27H54O6 — CID 123766006

IUPAC(3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate
SMILESCC(O)C(O)C(C)COC(=O)CC(C)(C)CC(C)(C)CC(O)C(O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C27H54O6/c1-18(23(32)19(2)28)15-33-22(31)14-27(10,11)17-26(8,9)13-21(30)20(29)12-25(6,7)16-24(3,4)5/h18-21,23,28-30,32H,12-17H2,1-11H3
InChIKeyUBNWBJCTIUFTAT-UHFFFAOYSA-N
MW474.72 g/mol
LogP4.70
Rot. Bonds14

About (3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate

(3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate (PubChem CID 123766006) has the molecular formula C27H54O6 and a molecular weight of 474.72 g/mol. Its IUPAC name is (3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate.

Molecular Properties

Compound Name(3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate
PubChem CID123766006
Molecular FormulaC27H54O6
Molecular Weight474.72 g/mol
Exact Mass474.39
IUPAC Name(3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate
SMILESCC(O)C(O)C(C)COC(=O)CC(C)(C)CC(C)(C)CC(O)C(O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C27H54O6/c1-18(23(32)19(2)28)15-33-22(31)14-27(10,11)17-26(8,9)13-21(30)20(29)12-25(6,7)16-24(3,4)5/h18-21,23,28-30,32H,12-17H2,1-11H3
InChIKeyUBNWBJCTIUFTAT-UHFFFAOYSA-N
XLogP4.70
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.72
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate?
The IUPAC name of (3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate (CID 123766006) is (3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate.
What is the SMILES notation for (3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate?
The canonical SMILES for (3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate is CC(O)C(O)C(C)COC(=O)CC(C)(C)CC(C)(C)CC(O)C(O)CC(C)(C)CC(C)(C)C.
What is the InChIKey of (3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate?
The InChIKey is UBNWBJCTIUFTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O6/c1-18(23(32)19(2)28)15-33-22(31)14-27(10,11)17-26(8,9)13-21(30)20(29)12-25(6,7)16-24(3,4)5/h18-21,23,28-30,32H,12-17H2,1-11H3.
What are the key properties of (3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate?
(3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate has a molecular weight of 474.72 g/mol, XLogP of 4.70, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate is sourced from PubChem (CID 123766006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).