(3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione

C17H30O7 — CID 159124417

IUPAC(3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione
SMILESCCCCCCC(CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(C)=O)C(C)=O
InChIInChI=1S/C17H30O7/c1-4-5-6-7-8-12(10(2)18)9-13(20)15(22)17(24)16(23)14(21)11(3)19/h12,14-17,21-24H,4-9H2,1-3H3/t12?,14-,15+,16+,17-/m0/s1
InChIKeyCHSZVRBKCQYFAC-YIYHNIHFSA-N
MW346.42 g/mol
LogP0.15
Rot. Bonds13

About (3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione

(3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione (PubChem CID 159124417) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is (3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione.

Molecular Properties

Compound Name(3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione
PubChem CID159124417
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Name(3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione
SMILESCCCCCCC(CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(C)=O)C(C)=O
InChIInChI=1S/C17H30O7/c1-4-5-6-7-8-12(10(2)18)9-13(20)15(22)17(24)16(23)14(21)11(3)19/h12,14-17,21-24H,4-9H2,1-3H3/t12?,14-,15+,16+,17-/m0/s1
InChIKeyCHSZVRBKCQYFAC-YIYHNIHFSA-N
XLogP0.15
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-pentylnonan-2-one
CID 21290467
3,4,5,6,7-pentahydroxytricosan-2-one
CID 174361603
3-butylundecan-2-one
CID 10922232
3-pentyltridecane-2,5-dione
CID 54152418
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate
CID 88861811
(3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione
CID 159592556
12-acetyloctadecanoic acid
CID 23455085
sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate
CID 88635824
3-hydroxydecan-2-one
CID 12524096
9,11-dipentylnonadecan-10-one
CID 174915946
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
11,13-diheptyltricosan-12-one
CID 175328104

Frequently Asked Questions

What is the IUPAC name of (3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione?
The IUPAC name of (3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione (CID 159124417) is (3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione.
What is the SMILES notation for (3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione?
The canonical SMILES for (3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione is CCCCCCC(CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(C)=O)C(C)=O.
What is the InChIKey of (3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione?
The InChIKey is CHSZVRBKCQYFAC-YIYHNIHFSA-N. The full InChI is InChI=1S/C17H30O7/c1-4-5-6-7-8-12(10(2)18)9-13(20)15(22)17(24)16(23)14(21)11(3)19/h12,14-17,21-24H,4-9H2,1-3H3/t12?,14-,15+,16+,17-/m0/s1.
What are the key properties of (3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione?
(3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione has a molecular weight of 346.42 g/mol, XLogP of 0.15, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione is sourced from PubChem (CID 159124417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).