[(4E)-2-[(2E,4E)-7-[3-[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

C36H62O8Si — CID 21023993

IUPAC[(4E)-2-[(2E,4E)-7-[3-[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
SMILESCCC(O[Si](C)(C)C(C)(C)C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C36H62O8Si/c1-13-29(44-45(11,12)35(7,8)9)26(5)34-30(42-34)21-23(2)15-14-16-24(3)33-25(4)17-18-31(41-27(6)37)36(10,40)20-19-28(38)22-32(39)43-33/h14-18,23,25-26,28-31,33-34,38,40H,13,19-22H2,1-12H3/b15-14+,18-17+,24-16+
InChIKeyVOCUOPPWMIVSDH-QMTLBGNESA-N
MW650.97 g/mol
LogP7.05
Rot. Bonds11

About [(4E)-2-[(2E,4E)-7-[3-[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

[(4E)-2-[(2E,4E)-7-[3-[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 (PubChem CID 21023993) has the molecular formula C36H62O8Si and a molecular weight of 650.97 g/mol. Its IUPAC name is [(4E)-2-[(2E,4E)-7-[3-[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.

Molecular Properties

Compound Name[(4E)-2-[(2E,4E)-7-[3-[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
PubChem CID21023993
Molecular FormulaC36H62O8Si
Molecular Weight650.97 g/mol
Exact Mass650.42
IUPAC Name[(4E)-2-[(2E,4E)-7-[3-[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
SMILESCCC(O[Si](C)(C)C(C)(C)C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C36H62O8Si/c1-13-29(44-45(11,12)35(7,8)9)26(5)34-30(42-34)21-23(2)15-14-16-24(3)33-25(4)17-18-31(41-27(6)37)36(10,40)20-19-28(38)22-32(39)43-33/h14-18,23,25-26,28-31,33-34,38,40H,13,19-22H2,1-12H3/b15-14+,18-17+,24-16+
InChIKeyVOCUOPPWMIVSDH-QMTLBGNESA-N
XLogP7.05
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.97
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 [(4E)-2-[(2E,4E)-7-[3-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-2-[(2E,4E)-7-[3-[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?
The IUPAC name of [(4E)-2-[(2E,4E)-7-[3-[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 (CID 21023993) is [(4E)-2-[(2E,4E)-7-[3-[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.
What is the SMILES notation for [(4E)-2-[(2E,4E)-7-[3-[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?
The canonical SMILES for [(4E)-2-[(2E,4E)-7-[3-[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 is CCC(O[Si](C)(C)C(C)(C)C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C.
What is the InChIKey of [(4E)-2-[(2E,4E)-7-[3-[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?
The InChIKey is VOCUOPPWMIVSDH-QMTLBGNESA-N. The full InChI is InChI=1S/C36H62O8Si/c1-13-29(44-45(11,12)35(7,8)9)26(5)34-30(42-34)21-23(2)15-14-16-24(3)33-25(4)17-18-31(41-27(6)37)36(10,40)20-19-28(38)22-32(39)43-33/h14-18,23,25-26,28-31,33-34,38,40H,13,19-22H2,1-12H3/b15-14+,18-17+,24-16+.
What are the key properties of [(4E)-2-[(2E,4E)-7-[3-[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?
[(4E)-2-[(2E,4E)-7-[3-[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 has a molecular weight of 650.97 g/mol, XLogP of 7.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-[(2E,4E)-7-[3-[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 is sourced from PubChem (CID 21023993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).