[2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate

C43H64O10 — CID 162931114

IUPAC[2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate
SMILESCCC(=O)OC(CC)C(C)c1oc(C(C)C(OC(=O)CC(C)C)C(C)C(OC(=O)CC)C(C)=CC(C)c2oc(CC)c(C)c(=O)c2C)c(C)c(=O)c1C
InChIInChI=1S/C43H64O10/c1-16-32-25(9)37(47)27(11)39(50-32)23(7)21-24(8)40(51-35(45)19-4)30(14)43(52-36(46)20-22(5)6)31(15)42-29(13)38(48)28(12)41(53-42)26(10)33(17-2)49-34(44)18-3/h21-23,26,30-31,33,40,43H,16-20H2,1-15H3
InChIKeyXLXMXHWEOMAQBA-UHFFFAOYSA-N
MW740.97 g/mol
LogP8.99
Rot. Bonds18

About [2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate

[2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate (PubChem CID 162931114) has the molecular formula C43H64O10 and a molecular weight of 740.97 g/mol. Its IUPAC name is [2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate
PubChem CID162931114
Molecular FormulaC43H64O10
Molecular Weight740.97 g/mol
Exact Mass740.45
IUPAC Name[2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate
SMILESCCC(=O)OC(CC)C(C)c1oc(C(C)C(OC(=O)CC(C)C)C(C)C(OC(=O)CC)C(C)=CC(C)c2oc(CC)c(C)c(=O)c2C)c(C)c(=O)c1C
InChIInChI=1S/C43H64O10/c1-16-32-25(9)37(47)27(11)39(50-32)23(7)21-24(8)40(51-35(45)19-4)30(14)43(52-36(46)20-22(5)6)31(15)42-29(13)38(48)28(12)41(53-42)26(10)33(17-2)49-34(44)18-3/h21-23,26,30-31,33,40,43H,16-20H2,1-15H3
InChIKeyXLXMXHWEOMAQBA-UHFFFAOYSA-N
XLogP8.99
TPSA139.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.97
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate with MolForge

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Related Compounds

2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one
CID 10951588
[(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate
CID 154935667
(4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate
CID 123926593
3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid
CID 171337467
3-propanoyloxypentane-2-diazonium
CID 175484929
[(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate
CID 163099558
[(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate
CID 11084857
1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate
CID 160601981
2,4-dimethylpentan-3-yl propanoate;methane
CID 167541618
[(2S)-1,3-dihydroxybutan-2-yl] propanoate
CID 89114249
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate
CID 175001165

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate?
The IUPAC name of [2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate (CID 162931114) is [2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate.
What is the SMILES notation for [2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate?
The canonical SMILES for [2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate is CCC(=O)OC(CC)C(C)c1oc(C(C)C(OC(=O)CC(C)C)C(C)C(OC(=O)CC)C(C)=CC(C)c2oc(CC)c(C)c(=O)c2C)c(C)c(=O)c1C.
What is the InChIKey of [2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate?
The InChIKey is XLXMXHWEOMAQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64O10/c1-16-32-25(9)37(47)27(11)39(50-32)23(7)21-24(8)40(51-35(45)19-4)30(14)43(52-36(46)20-22(5)6)31(15)42-29(13)38(48)28(12)41(53-42)26(10)33(17-2)49-34(44)18-3/h21-23,26,30-31,33,40,43H,16-20H2,1-15H3.
What are the key properties of [2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate?
[2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate has a molecular weight of 740.97 g/mol, XLogP of 8.99, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate is sourced from PubChem (CID 162931114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).