ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate

C30H54O7Si2 — CID 10875597

IUPACethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate
SMILESCCOC(=O)C[C@]1(O)C[C@H](OC)C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](CC#C[Si](C)(C)C)OC)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C30H54O7Si2/c1-13-35-28(31)22-30(32)21-25(34-7)20-26(36-30)27(37-39(11,12)29(3,4)5)19-23(2)16-17-24(33-6)15-14-18-38(8,9)10/h16-17,19,24-27,32H,13,15,20-22H2,1-12H3/b17-16+,23-19+/t24-,25-,26-,27-,30+/m1/s1
InChIKeyANCBCCLFCXZGIC-FEYPYQTLSA-N
MW582.93 g/mol
LogP6.00
Rot. Bonds12

About ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate

ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate (PubChem CID 10875597) has the molecular formula C30H54O7Si2 and a molecular weight of 582.93 g/mol. Its IUPAC name is ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate
PubChem CID10875597
Molecular FormulaC30H54O7Si2
Molecular Weight582.93 g/mol
Exact Mass582.34
IUPAC Nameethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate
SMILESCCOC(=O)C[C@]1(O)C[C@H](OC)C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](CC#C[Si](C)(C)C)OC)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C30H54O7Si2/c1-13-35-28(31)22-30(32)21-25(34-7)20-26(36-30)27(37-39(11,12)29(3,4)5)19-23(2)16-17-24(33-6)15-14-18-38(8,9)10/h16-17,19,24-27,32H,13,15,20-22H2,1-12H3/b17-16+,23-19+/t24-,25-,26-,27-,30+/m1/s1
InChIKeyANCBCCLFCXZGIC-FEYPYQTLSA-N
XLogP6.00
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.93
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate (CID 10875597) is ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate is CCOC(=O)C[C@]1(O)C[C@H](OC)C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](CC#C[Si](C)(C)C)OC)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate?
The InChIKey is ANCBCCLFCXZGIC-FEYPYQTLSA-N. The full InChI is InChI=1S/C30H54O7Si2/c1-13-35-28(31)22-30(32)21-25(34-7)20-26(36-30)27(37-39(11,12)29(3,4)5)19-23(2)16-17-24(33-6)15-14-18-38(8,9)10/h16-17,19,24-27,32H,13,15,20-22H2,1-12H3/b17-16+,23-19+/t24-,25-,26-,27-,30+/m1/s1.
What are the key properties of ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate?
ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate has a molecular weight of 582.93 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate is sourced from PubChem (CID 10875597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).