[(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C32H54O7Si — CID 90666869

IUPAC[(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/C[C@@H](/C(C)=C/C=C/CC[C@H]2O[C@@H]2C[C@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCC[C@@]1(C)O
InChIInChI=1S/C32H54O7Si/c1-23(16-11-10-12-17-27-28(37-27)22-24(2)39-40(8,9)31(4,5)6)26-18-15-19-29(36-25(3)33)32(7,35)21-14-13-20-30(34)38-26/h10-11,15-16,19,24,26-29,35H,12-14,17-18,20-22H2,1-9H3/b11-10+,19-15+,23-16+/t24-,26-,27+,28+,29-,32+/m0/s1
InChIKeyLBPLCAWAEGPYRI-NVIPRZMLSA-N
MW578.86 g/mol
LogP6.95
Rot. Bonds10

About [(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 90666869) has the molecular formula C32H54O7Si and a molecular weight of 578.86 g/mol. Its IUPAC name is [(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID90666869
Molecular FormulaC32H54O7Si
Molecular Weight578.86 g/mol
Exact Mass578.36
IUPAC Name[(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/C[C@@H](/C(C)=C/C=C/CC[C@H]2O[C@@H]2C[C@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCC[C@@]1(C)O
InChIInChI=1S/C32H54O7Si/c1-23(16-11-10-12-17-27-28(37-27)22-24(2)39-40(8,9)31(4,5)6)26-18-15-19-29(36-25(3)33)32(7,35)21-14-13-20-30(34)38-26/h10-11,15-16,19,24,26-29,35H,12-14,17-18,20-22H2,1-9H3/b11-10+,19-15+,23-16+/t24-,26-,27+,28+,29-,32+/m0/s1
InChIKeyLBPLCAWAEGPYRI-NVIPRZMLSA-N
XLogP6.95
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.86
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-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,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 90666869) is [(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC(=O)O[C@H]1/C=C/C[C@@H](/C(C)=C/C=C/CC[C@H]2O[C@@H]2C[C@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCC[C@@]1(C)O.
What is the InChIKey of [(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is LBPLCAWAEGPYRI-NVIPRZMLSA-N. The full InChI is InChI=1S/C32H54O7Si/c1-23(16-11-10-12-17-27-28(37-27)22-24(2)39-40(8,9)31(4,5)6)26-18-15-19-29(36-25(3)33)32(7,35)21-14-13-20-30(34)38-26/h10-11,15-16,19,24,26-29,35H,12-14,17-18,20-22H2,1-9H3/b11-10+,19-15+,23-16+/t24-,26-,27+,28+,29-,32+/m0/s1.
What are the key properties of [(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 578.86 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 90666869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).