methyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate

C26H46Br2O8Si — CID 134831075

IUPACmethyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate
SMILESCOC(=O)CC/C=C/C[C@H](OC1OC(C)C(OC)C(OC)C1OC)[C@@H](C=C(Br)Br)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46Br2O8Si/c1-17-22(31-6)23(32-7)24(33-8)25(34-17)35-18(14-12-11-13-15-21(29)30-5)19(16-20(27)28)36-37(9,10)26(2,3)4/h11-12,16-19,22-25H,13-15H2,1-10H3/b12-11+/t17?,18-,19+,22?,23?,24?,25?/m0/s1
InChIKeyTYDXCJBJBGJKHQ-RDCKPCNDSA-N
MW674.54 g/mol
LogP6.08
Rot. Bonds14

About methyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate

methyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate (PubChem CID 134831075) has the molecular formula C26H46Br2O8Si and a molecular weight of 674.54 g/mol. Its IUPAC name is methyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate.

Molecular Properties

Compound Namemethyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate
PubChem CID134831075
Molecular FormulaC26H46Br2O8Si
Molecular Weight674.54 g/mol
Exact Mass672.13
IUPAC Namemethyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate
SMILESCOC(=O)CC/C=C/C[C@H](OC1OC(C)C(OC)C(OC)C1OC)[C@@H](C=C(Br)Br)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46Br2O8Si/c1-17-22(31-6)23(32-7)24(33-8)25(34-17)35-18(14-12-11-13-15-21(29)30-5)19(16-20(27)28)36-37(9,10)26(2,3)4/h11-12,16-19,22-25H,13-15H2,1-10H3/b12-11+/t17?,18-,19+,22?,23?,24?,25?/m0/s1
InChIKeyTYDXCJBJBGJKHQ-RDCKPCNDSA-N
XLogP6.08
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.54
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate?
The IUPAC name of methyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate (CID 134831075) is methyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate.
What is the SMILES notation for methyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate?
The canonical SMILES for methyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate is COC(=O)CC/C=C/C[C@H](OC1OC(C)C(OC)C(OC)C1OC)[C@@H](C=C(Br)Br)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate?
The InChIKey is TYDXCJBJBGJKHQ-RDCKPCNDSA-N. The full InChI is InChI=1S/C26H46Br2O8Si/c1-17-22(31-6)23(32-7)24(33-8)25(34-17)35-18(14-12-11-13-15-21(29)30-5)19(16-20(27)28)36-37(9,10)26(2,3)4/h11-12,16-19,22-25H,13-15H2,1-10H3/b12-11+/t17?,18-,19+,22?,23?,24?,25?/m0/s1.
What are the key properties of methyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate?
methyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate has a molecular weight of 674.54 g/mol, XLogP of 6.08, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,7S,8R)-10,10-dibromo-8-[tert-butyl(dimethyl)silyl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxydeca-4,9-dienoate is sourced from PubChem (CID 134831075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).