[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

C32H48O8 — CID 76840112

IUPAC[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
SMILESCCC(OC(C)=O)C(C)C1OC1CC(C)C=CC=C(C)C1OC(=O)C=CCCC(C)(O)C(OC(C)=O)C=CC1C
InChIInChI=1S/C32H48O8/c1-9-26(37-24(6)33)23(5)31-27(39-31)19-20(2)13-12-14-21(3)30-22(4)16-17-28(38-25(7)34)32(8,36)18-11-10-15-29(35)40-30/h10,12-17,20,22-23,26-28,30-31,36H,9,11,18-19H2,1-8H3
InChIKeyPXVSMOXOXKKMOT-UHFFFAOYSA-N
MW560.73 g/mol
LogP5.40
Rot. Bonds10

About [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

[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 (PubChem CID 76840112) has the molecular formula C32H48O8 and a molecular weight of 560.73 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID76840112
Molecular FormulaC32H48O8
Molecular Weight560.73 g/mol
Exact Mass560.33
IUPAC Name[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
SMILESCCC(OC(C)=O)C(C)C1OC1CC(C)C=CC=C(C)C1OC(=O)C=CCCC(C)(O)C(OC(C)=O)C=CC1C
InChIInChI=1S/C32H48O8/c1-9-26(37-24(6)33)23(5)31-27(39-31)19-20(2)13-12-14-21(3)30-22(4)16-17-28(38-25(7)34)32(8,36)18-11-10-15-29(35)40-30/h10,12-17,20,22-23,26-28,30-31,36H,9,11,18-19H2,1-8H3
InChIKeyPXVSMOXOXKKMOT-UHFFFAOYSA-N
XLogP5.40
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [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 with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(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
[(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
tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-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;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
CID 162224755
[(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 162857841
[(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-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] 4-methylpiperazine-1-carboxylate
CID 10462317
[(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
[(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)-8,11-diacetyloxy-9-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 22186028
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7R)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-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 71492018
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(2R,3S)-3-[(2R,3S)-3-methoxypentan-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 71761204
carbonochloridic acid;2-[3-[(3E,5E)-6-[(4E)-6-carboxyoxy-3,7,7,10-tetramethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl acetate;2-[3-[(3E,5E)-6-[(4E)-6-(dimethylcarbamoyloxy)-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl acetate;2-[3-[(3E,5E)-6-[(4E)-6-(dimethylcarbamoyloxy)-3,7,7,10-tetramethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl acetate;2-[3-[(3E,5E)-6-[(4E)-6-hydroxy-3,7,7,10-tetramethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl acetate;N-methylmethanamine;bis(rutherfordium)
CID 162072178

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(OC(C)=O)C(C)C1OC1CC(C)C=CC=C(C)C1OC(=O)C=CCCC(C)(O)C(OC(C)=O)C=CC1C.
What is the InChIKey of [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?
The InChIKey is PXVSMOXOXKKMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O8/c1-9-26(37-24(6)33)23(5)31-27(39-31)19-20(2)13-12-14-21(3)30-22(4)16-17-28(38-25(7)34)32(8,36)18-11-10-15-29(35)40-30/h10,12-17,20,22-23,26-28,30-31,36H,9,11,18-19H2,1-8H3.
What are the key properties of [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?
[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 has a molecular weight of 560.73 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 76840112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).