5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one

C26H48O5 — CID 71308241

IUPAC5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one
SMILESCCC(CO)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O
InChIInChI=1S/C26H48O5/c1-7-20(17-27)24(30)16-23(29)19(4)12-11-18(3)10-9-14-25(5)21(8-2)22(28)13-15-26(25,6)31/h13,15,18-21,23-24,27,29-31H,7-12,14,16-17H2,1-6H3
InChIKeyHDAGCVMZABLHLE-UHFFFAOYSA-N
MW440.67 g/mol
LogP4.26
Rot. Bonds14

About 5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one

5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one (PubChem CID 71308241) has the molecular formula C26H48O5 and a molecular weight of 440.67 g/mol. Its IUPAC name is 5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one
PubChem CID71308241
Molecular FormulaC26H48O5
Molecular Weight440.67 g/mol
Exact Mass440.35
IUPAC Name5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one
SMILESCCC(CO)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O
InChIInChI=1S/C26H48O5/c1-7-20(17-27)24(30)16-23(29)19(4)12-11-18(3)10-9-14-25(5)21(8-2)22(28)13-15-26(25,6)31/h13,15,18-21,23-24,27,29-31H,7-12,14,16-17H2,1-6H3
InChIKeyHDAGCVMZABLHLE-UHFFFAOYSA-N
XLogP4.26
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.67
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one (CID 71308241) is 5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one is CCC(CO)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O.
What is the InChIKey of 5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one?
The InChIKey is HDAGCVMZABLHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O5/c1-7-20(17-27)24(30)16-23(29)19(4)12-11-18(3)10-9-14-25(5)21(8-2)22(28)13-15-26(25,6)31/h13,15,18-21,23-24,27,29-31H,7-12,14,16-17H2,1-6H3.
What are the key properties of 5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one?
5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one has a molecular weight of 440.67 g/mol, XLogP of 4.26, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 71308241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).