[(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate

C41H60O10 — CID 72946415

IUPAC[(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate
SMILESCCc1oc([C@H](C)/C=C(\C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)c2oc([C@@H](C)[C@H](CC)OC(C)=O)c(C)c(=O)c2C)c(C)c(=O)c1C
InChIInChI=1S/C41H60O10/c1-16-32-23(7)35(45)25(9)37(49-32)21(5)19-22(6)38(48-31(15)43)28(12)41(50-34(44)18-20(3)4)29(13)40-27(11)36(46)26(10)39(51-40)24(8)33(17-2)47-30(14)42/h19-21,24,28-29,33,38,41H,16-18H2,1-15H3/b22-19+/t21-,24+,28+,29+,33+,38+,41-/m1/s1
InChIKeyFZSBKTRUMLNIKQ-GECZZAEJSA-N
MW712.92 g/mol
LogP8.21
Rot. Bonds16

About [(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate

[(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate (PubChem CID 72946415) has the molecular formula C41H60O10 and a molecular weight of 712.92 g/mol. Its IUPAC name is [(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate
PubChem CID72946415
Molecular FormulaC41H60O10
Molecular Weight712.92 g/mol
Exact Mass712.42
IUPAC Name[(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate
SMILESCCc1oc([C@H](C)/C=C(\C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)c2oc([C@@H](C)[C@H](CC)OC(C)=O)c(C)c(=O)c2C)c(C)c(=O)c1C
InChIInChI=1S/C41H60O10/c1-16-32-23(7)35(45)25(9)37(49-32)21(5)19-22(6)38(48-31(15)43)28(12)41(50-34(44)18-20(3)4)29(13)40-27(11)36(46)26(10)39(51-40)24(8)33(17-2)47-30(14)42/h19-21,24,28-29,33,38,41H,16-18H2,1-15H3/b22-19+/t21-,24+,28+,29+,33+,38+,41-/m1/s1
InChIKeyFZSBKTRUMLNIKQ-GECZZAEJSA-N
XLogP8.21
TPSA139.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.92
LogP ≤ 58.21
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 [(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate?
The IUPAC name of [(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate (CID 72946415) is [(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate?
The canonical SMILES for [(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate is CCc1oc([C@H](C)/C=C(\C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)c2oc([C@@H](C)[C@H](CC)OC(C)=O)c(C)c(=O)c2C)c(C)c(=O)c1C.
What is the InChIKey of [(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate?
The InChIKey is FZSBKTRUMLNIKQ-GECZZAEJSA-N. The full InChI is InChI=1S/C41H60O10/c1-16-32-23(7)35(45)25(9)37(49-32)21(5)19-22(6)38(48-31(15)43)28(12)41(50-34(44)18-20(3)4)29(13)40-27(11)36(46)26(10)39(51-40)24(8)33(17-2)47-30(14)42/h19-21,24,28-29,33,38,41H,16-18H2,1-15H3/b22-19+/t21-,24+,28+,29+,33+,38+,41-/m1/s1.
What are the key properties of [(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate?
[(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate has a molecular weight of 712.92 g/mol, XLogP of 8.21, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate is sourced from PubChem (CID 72946415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).