[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C41H74O7Si — CID 59840869

IUPAC[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(OC)C(C)C(C)C(O)CC(C)(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)C(C)C)CCC(C)(C)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C41H74O7Si/c1-16-36(45-15)32(9)31(8)35(43)27-40(11,12)24-19-20-29(6)39-30(7)21-22-37(46-33(10)42)41(13,14)25-23-34(26-38(44)47-39)48-49(17-2,18-3)28(4)5/h19-22,24,28,30-32,34-37,39,43H,16-18,23,25-27H2,1-15H3/b22-21+,24-19+,29-20+
InChIKeyVTIJFSYYCZQJBA-BWQBITRDSA-N
MW707.12 g/mol
LogP9.99
Rot. Bonds16

About [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 59840869) has the molecular formula C41H74O7Si and a molecular weight of 707.12 g/mol. Its IUPAC name is [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID59840869
Molecular FormulaC41H74O7Si
Molecular Weight707.12 g/mol
Exact Mass706.52
IUPAC Name[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(OC)C(C)C(C)C(O)CC(C)(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)C(C)C)CCC(C)(C)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C41H74O7Si/c1-16-36(45-15)32(9)31(8)35(43)27-40(11,12)24-19-20-29(6)39-30(7)21-22-37(46-33(10)42)41(13,14)25-23-34(26-38(44)47-39)48-49(17-2,18-3)28(4)5/h19-22,24,28,30-32,34-37,39,43H,16-18,23,25-27H2,1-15H3/b22-21+,24-19+,29-20+
InChIKeyVTIJFSYYCZQJBA-BWQBITRDSA-N
XLogP9.99
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.12
LogP ≤ 59.99
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'}

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Frequently Asked Questions

What is the IUPAC name of [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 59840869) is [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCC(OC)C(C)C(C)C(O)CC(C)(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)C(C)C)CCC(C)(C)C(OC(C)=O)/C=C/C1C.
What is the InChIKey of [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is VTIJFSYYCZQJBA-BWQBITRDSA-N. The full InChI is InChI=1S/C41H74O7Si/c1-16-36(45-15)32(9)31(8)35(43)27-40(11,12)24-19-20-29(6)39-30(7)21-22-37(46-33(10)42)41(13,14)25-23-34(26-38(44)47-39)48-49(17-2,18-3)28(4)5/h19-22,24,28,30-32,34-37,39,43H,16-18,23,25-27H2,1-15H3/b22-21+,24-19+,29-20+.
What are the key properties of [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 707.12 g/mol, XLogP of 9.99, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 59840869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).