[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C35H64O6Si2 — CID 162445786

IUPAC[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C
InChIInChI=1S/C35H64O6Si2/c1-25(24-38-42(12,13)34(6,7)8)17-16-18-27(3)33-28(4)20-22-31(39-29(5)36)26(2)19-21-30(23-32(37)40-33)41-43(14,15)35(9,10)11/h16-18,20,22,25-26,28,30-31,33H,19,21,23-24H2,1-15H3/b17-16+,22-20+,27-18+/t25-,26+,28+,30-,31+,33-/m1/s1
InChIKeyGPQAYXHQSPCBPM-SZTPFYLSSA-N
MW637.06 g/mol
LogP9.39
Rot. Bonds9

About [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 162445786) has the molecular formula C35H64O6Si2 and a molecular weight of 637.06 g/mol. Its IUPAC name is [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID162445786
Molecular FormulaC35H64O6Si2
Molecular Weight637.06 g/mol
Exact Mass636.42
IUPAC Name[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C
InChIInChI=1S/C35H64O6Si2/c1-25(24-38-42(12,13)34(6,7)8)17-16-18-27(3)33-28(4)20-22-31(39-29(5)36)26(2)19-21-30(23-32(37)40-33)41-43(14,15)35(9,10)11/h16-18,20,22,25-26,28,30-31,33H,19,21,23-24H2,1-15H3/b17-16+,22-20+,27-18+/t25-,26+,28+,30-,31+,33-/m1/s1
InChIKeyGPQAYXHQSPCBPM-SZTPFYLSSA-N
XLogP9.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.06
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-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 [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 162445786) is [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is GPQAYXHQSPCBPM-SZTPFYLSSA-N. The full InChI is InChI=1S/C35H64O6Si2/c1-25(24-38-42(12,13)34(6,7)8)17-16-18-27(3)33-28(4)20-22-31(39-29(5)36)26(2)19-21-30(23-32(37)40-33)41-43(14,15)35(9,10)11/h16-18,20,22,25-26,28,30-31,33H,19,21,23-24H2,1-15H3/b17-16+,22-20+,27-18+/t25-,26+,28+,30-,31+,33-/m1/s1.
What are the key properties of [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 637.06 g/mol, XLogP of 9.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 162445786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).