(9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one

C36H64O7Si — CID 21023940

IUPAC(9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC(O[Si](C)(C)C(C)(C)C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(OC)C(OC)/C=C/C1C
InChIInChI=1S/C36H64O7Si/c1-14-29(43-44(12,13)35(6,7)8)27(5)34-30(41-34)22-24(2)16-15-17-25(3)33-26(4)18-19-31(39-10)36(9,40-11)21-20-28(37)23-32(38)42-33/h15-19,24,26-31,33-34,37H,14,20-23H2,1-13H3/b16-15+,19-18+,25-17+
InChIKeyNNEDJXHEBZAJCV-WQWUGHEISA-N
MW636.99 g/mol
LogP7.79
Rot. Bonds12

About (9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one

(9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 21023940) has the molecular formula C36H64O7Si and a molecular weight of 636.99 g/mol. Its IUPAC name is (9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
PubChem CID21023940
Molecular FormulaC36H64O7Si
Molecular Weight636.99 g/mol
Exact Mass636.44
IUPAC Name(9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC(O[Si](C)(C)C(C)(C)C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(OC)C(OC)/C=C/C1C
InChIInChI=1S/C36H64O7Si/c1-14-29(43-44(12,13)35(6,7)8)27(5)34-30(41-34)22-24(2)16-15-17-25(3)33-26(4)18-19-31(39-10)36(9,40-11)21-20-28(37)23-32(38)42-33/h15-19,24,26-31,33-34,37H,14,20-23H2,1-13H3/b16-15+,19-18+,25-17+
InChIKeyNNEDJXHEBZAJCV-WQWUGHEISA-N
XLogP7.79
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.99
LogP ≤ 57.79
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'}

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Frequently Asked Questions

What is the IUPAC name of (9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 21023940) is (9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one 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)(OC)C(OC)/C=C/C1C.
What is the InChIKey of (9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is NNEDJXHEBZAJCV-WQWUGHEISA-N. The full InChI is InChI=1S/C36H64O7Si/c1-14-29(43-44(12,13)35(6,7)8)27(5)34-30(41-34)22-24(2)16-15-17-25(3)33-26(4)18-19-31(39-10)36(9,40-11)21-20-28(37)23-32(38)42-33/h15-19,24,26-31,33-34,37H,14,20-23H2,1-13H3/b16-15+,19-18+,25-17+.
What are the key properties of (9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
(9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 636.99 g/mol, XLogP of 7.79, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 21023940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).