[(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione

C29H48O14 — CID 158213530

IUPAC[(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione
SMILESCO[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)OCC[C@@H](C)O.C[C@@H]1CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O1
InChIInChI=1S/C17H30O8.C12H18O6/c1-11(18)6-7-23-15(19)9-13(3)24-17(21)10-14(4)25-16(20)8-12(2)22-5;1-7-4-10(13)17-9(3)6-12(15)18-8(2)5-11(14)16-7/h11-14,18H,6-10H2,1-5H3;7-9H,4-6H2,1-3H3/t11-,12-,13-,14-;7-,8-,9-/m11/s1
InChIKeyGCJCMTQBJWCXJL-IMZXUSPBSA-N
MW620.69 g/mol
LogP2.33
Rot. Bonds12

About [(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione

[(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione (PubChem CID 158213530) has the molecular formula C29H48O14 and a molecular weight of 620.69 g/mol. Its IUPAC name is [(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione.

Molecular Properties

Compound Name[(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione
PubChem CID158213530
Molecular FormulaC29H48O14
Molecular Weight620.69 g/mol
Exact Mass620.30
IUPAC Name[(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione
SMILESCO[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)OCC[C@@H](C)O.C[C@@H]1CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O1
InChIInChI=1S/C17H30O8.C12H18O6/c1-11(18)6-7-23-15(19)9-13(3)24-17(21)10-14(4)25-16(20)8-12(2)22-5;1-7-4-10(13)17-9(3)6-12(15)18-8(2)5-11(14)16-7/h11-14,18H,6-10H2,1-5H3;7-9H,4-6H2,1-3H3/t11-,12-,13-,14-;7-,8-,9-/m11/s1
InChIKeyGCJCMTQBJWCXJL-IMZXUSPBSA-N
XLogP2.33
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione with MolForge

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Related Compounds

[(2R)-4-oxo-4-[(2S)-4-oxopentan-2-yl]oxybutan-2-yl] (3R)-3-methoxybutanoate
CID 171578964
1-acetyloxyethyl 3-methoxybutanoate
CID 87922228
methane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate
CID 161466636
3-hydroxybutyl prop-2-enoate;2-methyloxirane
CID 174813594
[(3S)-3-methoxybutyl] propanoate
CID 102330926
3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid
CID 162966138
3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate
CID 101279037
bis(3-methoxybutyl) pentanedioate
CID 91752160
4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one
CID 158857276
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
[(2R)-4-hydroxybutan-2-yl] (3R)-3-hydroxybutanoate
CID 155647482
4-methyloxetan-2-one;prop-2-enoic acid
CID 174538914

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione?
The IUPAC name of [(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione (CID 158213530) is [(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione.
What is the SMILES notation for [(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione?
The canonical SMILES for [(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione is CO[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)OCC[C@@H](C)O.C[C@@H]1CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O1.
What is the InChIKey of [(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione?
The InChIKey is GCJCMTQBJWCXJL-IMZXUSPBSA-N. The full InChI is InChI=1S/C17H30O8.C12H18O6/c1-11(18)6-7-23-15(19)9-13(3)24-17(21)10-14(4)25-16(20)8-12(2)22-5;1-7-4-10(13)17-9(3)6-12(15)18-8(2)5-11(14)16-7/h11-14,18H,6-10H2,1-5H3;7-9H,4-6H2,1-3H3/t11-,12-,13-,14-;7-,8-,9-/m11/s1.
What are the key properties of [(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione?
[(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione has a molecular weight of 620.69 g/mol, XLogP of 2.33, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione is sourced from PubChem (CID 158213530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).