(4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione

C14H26O4 — CID 11414241

IUPAC(4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione
SMILESCCC(=O)[C@@H](C)[C@H](O)C(C)[C@H](O)[C@H](C)C(=O)CC
InChIInChI=1S/C14H26O4/c1-6-11(15)8(3)13(17)10(5)14(18)9(4)12(16)7-2/h8-10,13-14,17-18H,6-7H2,1-5H3/t8-,9-,10?,13-,14+/m1/s1
InChIKeyJMWOYWGZBVDUGI-FTJHFFLASA-N
MW258.36 g/mol
LogP1.57
Rot. Bonds8

About (4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione

(4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione (PubChem CID 11414241) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione.

Molecular Properties

Compound Name(4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione
PubChem CID11414241
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione
SMILESCCC(=O)[C@@H](C)[C@H](O)C(C)[C@H](O)[C@H](C)C(=O)CC
InChIInChI=1S/C14H26O4/c1-6-11(15)8(3)13(17)10(5)14(18)9(4)12(16)7-2/h8-10,13-14,17-18H,6-7H2,1-5H3/t8-,9-,10?,13-,14+/m1/s1
InChIKeyJMWOYWGZBVDUGI-FTJHFFLASA-N
XLogP1.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione?
The IUPAC name of (4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione (CID 11414241) is (4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione.
What is the SMILES notation for (4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione?
The canonical SMILES for (4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione is CCC(=O)[C@@H](C)[C@H](O)C(C)[C@H](O)[C@H](C)C(=O)CC.
What is the InChIKey of (4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione?
The InChIKey is JMWOYWGZBVDUGI-FTJHFFLASA-N. The full InChI is InChI=1S/C14H26O4/c1-6-11(15)8(3)13(17)10(5)14(18)9(4)12(16)7-2/h8-10,13-14,17-18H,6-7H2,1-5H3/t8-,9-,10?,13-,14+/m1/s1.
What are the key properties of (4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione?
(4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione has a molecular weight of 258.36 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione is sourced from PubChem (CID 11414241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).