[(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate

C36H54O11 — CID 58619133

IUPAC[(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
SMILESCCC(OC(C)=O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(OC(C)=O)CCC(C)(OC(C)=O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C36H54O11/c1-11-30(43-26(7)38)24(5)35-31(45-35)19-21(2)13-12-14-22(3)34-23(4)15-16-32(44-27(8)39)36(10,47-28(9)40)18-17-29(42-25(6)37)20-33(41)46-34/h12-16,21,23-24,29-32,34-35H,11,17-20H2,1-10H3/b13-12+,16-15+,22-14+
InChIKeyPAPJMIZAOOAVBZ-KHLUFOHVSA-N
MW662.82 g/mol
LogP5.73
Rot. Bonds12

About [(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate

[(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate (PubChem CID 58619133) has the molecular formula C36H54O11 and a molecular weight of 662.82 g/mol. Its IUPAC name is [(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate.

Molecular Properties

Compound Name[(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
PubChem CID58619133
Molecular FormulaC36H54O11
Molecular Weight662.82 g/mol
Exact Mass662.37
IUPAC Name[(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
SMILESCCC(OC(C)=O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(OC(C)=O)CCC(C)(OC(C)=O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C36H54O11/c1-11-30(43-26(7)38)24(5)35-31(45-35)19-21(2)13-12-14-22(3)34-23(4)15-16-32(44-27(8)39)36(10,47-28(9)40)18-17-29(42-25(6)37)20-33(41)46-34/h12-16,21,23-24,29-32,34-35H,11,17-20H2,1-10H3/b13-12+,16-15+,22-14+
InChIKeyPAPJMIZAOOAVBZ-KHLUFOHVSA-N
XLogP5.73
TPSA144.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.82
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate with MolForge

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Related Compounds

[(2S,3S,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
CID 123694608
[(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 22186059
[(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate
CID 22185917
[2-[7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododeca-4,10-dien-6-yl] acetate
CID 76840112
[(4Z)-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 22185931
[(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90728045
[(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate
CID 21023998
[(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
CID 118075297
[(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate
CID 59444776
[(4Z)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate
CID 22185930
[(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 2-chloroacetate
CID 21024035
(4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one
CID 90440580

Frequently Asked Questions

What is the IUPAC name of [(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?
The IUPAC name of [(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate (CID 58619133) is [(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate.
What is the SMILES notation for [(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?
The canonical SMILES for [(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate is CCC(OC(C)=O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(OC(C)=O)CCC(C)(OC(C)=O)C(OC(C)=O)/C=C/C1C.
What is the InChIKey of [(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?
The InChIKey is PAPJMIZAOOAVBZ-KHLUFOHVSA-N. The full InChI is InChI=1S/C36H54O11/c1-11-30(43-26(7)38)24(5)35-31(45-35)19-21(2)13-12-14-22(3)34-23(4)15-16-32(44-27(8)39)36(10,47-28(9)40)18-17-29(42-25(6)37)20-33(41)46-34/h12-16,21,23-24,29-32,34-35H,11,17-20H2,1-10H3/b13-12+,16-15+,22-14+.
What are the key properties of [(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?
[(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate has a molecular weight of 662.82 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E)-7,8-diacetyloxy-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate is sourced from PubChem (CID 58619133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).