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

C40H72O7Si — CID 59840853

IUPAC[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8,11-dihydroxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(O)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/C40H72O7Si/c1-15-34(42)30(8)31(9)35(43)26-39(11,12)23-18-19-28(6)38-29(7)20-21-36(45-32(10)41)40(13,14)24-22-33(25-37(44)46-38)47-48(16-2,17-3)27(4)5/h18-21,23,27,29-31,33-36,38,42-43H,15-17,22,24-26H2,1-14H3/b21-20+,23-18+,28-19+
InChIKeyNRPHQXHROBJFDV-HHGHZHAVSA-N
MW693.10 g/mol
LogP9.34
Rot. Bonds15

About [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8,11-dihydroxy-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)-8,11-dihydroxy-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 59840853) has the molecular formula C40H72O7Si and a molecular weight of 693.10 g/mol. Its IUPAC name is [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8,11-dihydroxy-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)-8,11-dihydroxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID59840853
Molecular FormulaC40H72O7Si
Molecular Weight693.10 g/mol
Exact Mass692.50
IUPAC Name[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8,11-dihydroxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(O)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/C40H72O7Si/c1-15-34(42)30(8)31(9)35(43)26-39(11,12)23-18-19-28(6)38-29(7)20-21-36(45-32(10)41)40(13,14)24-22-33(25-37(44)46-38)47-48(16-2,17-3)27(4)5/h18-21,23,27,29-31,33-36,38,42-43H,15-17,22,24-26H2,1-14H3/b21-20+,23-18+,28-19+
InChIKeyNRPHQXHROBJFDV-HHGHZHAVSA-N
XLogP9.34
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.10
LogP ≤ 59.34
H-Bond Donors ≤ 52
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)-8,11-dihydroxy-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)-8,11-dihydroxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 59840853) is [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8,11-dihydroxy-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)-8,11-dihydroxy-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)-8,11-dihydroxy-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(O)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)-8,11-dihydroxy-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 NRPHQXHROBJFDV-HHGHZHAVSA-N. The full InChI is InChI=1S/C40H72O7Si/c1-15-34(42)30(8)31(9)35(43)26-39(11,12)23-18-19-28(6)38-29(7)20-21-36(45-32(10)41)40(13,14)24-22-33(25-37(44)46-38)47-48(16-2,17-3)27(4)5/h18-21,23,27,29-31,33-36,38,42-43H,15-17,22,24-26H2,1-14H3/b21-20+,23-18+,28-19+.
What are the key properties of [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8,11-dihydroxy-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)-8,11-dihydroxy-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 693.10 g/mol, XLogP of 9.34, 15 rotatable bonds, 2 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)-8,11-dihydroxy-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 59840853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).