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

C39H72O6Si — CID 59840854

IUPAC(9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one
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(O)/C=C/C1C
InChIInChI=1S/C39H72O6Si/c1-15-34(43-14)31(9)30(8)33(40)26-38(10,11)23-18-19-28(6)37-29(7)20-21-35(41)39(12,13)24-22-32(25-36(42)44-37)45-46(16-2,17-3)27(4)5/h18-21,23,27,29-35,37,40-41H,15-17,22,24-26H2,1-14H3/b21-20+,23-18+,28-19+
InChIKeySKJAKTWVMHEYEE-HHGHZHAVSA-N
MW665.09 g/mol
LogP9.42
Rot. Bonds15

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

(9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 59840854) has the molecular formula C39H72O6Si and a molecular weight of 665.09 g/mol. Its IUPAC name is (9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one
PubChem CID59840854
Molecular FormulaC39H72O6Si
Molecular Weight665.09 g/mol
Exact Mass664.51
IUPAC Name(9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one
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(O)/C=C/C1C
InChIInChI=1S/C39H72O6Si/c1-15-34(43-14)31(9)30(8)33(40)26-38(10,11)23-18-19-28(6)37-29(7)20-21-35(41)39(12,13)24-22-32(25-36(42)44-37)45-46(16-2,17-3)27(4)5/h18-21,23,27,29-35,37,40-41H,15-17,22,24-26H2,1-14H3/b21-20+,23-18+,28-19+
InChIKeySKJAKTWVMHEYEE-HHGHZHAVSA-N
XLogP9.42
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.09
LogP ≤ 59.42
H-Bond Donors ≤ 52
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 (9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one (CID 59840854) is (9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one 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(O)/C=C/C1C.
What is the InChIKey of (9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is SKJAKTWVMHEYEE-HHGHZHAVSA-N. The full InChI is InChI=1S/C39H72O6Si/c1-15-34(43-14)31(9)30(8)33(40)26-38(10,11)23-18-19-28(6)37-29(7)20-21-35(41)39(12,13)24-22-32(25-36(42)44-37)45-46(16-2,17-3)27(4)5/h18-21,23,27,29-35,37,40-41H,15-17,22,24-26H2,1-14H3/b21-20+,23-18+,28-19+.
What are the key properties of (9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one?
(9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 665.09 g/mol, XLogP of 9.42, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 59840854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).