[(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate

C36H58O8 — CID 59614505

IUPAC[(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate
SMILESCCCCC/C=C/C(C)=C/C1CC(C)C/C=C/CCC(OC(C)=O)C(OC(C)=O)CCC(C)CC(OC(C)=O)C(C)C(=O)O1
InChIInChI=1S/C36H58O8/c1-9-10-11-12-14-17-25(2)22-32-23-26(3)18-15-13-16-19-33(41-29(6)37)34(42-30(7)38)21-20-27(4)24-35(43-31(8)39)28(5)36(40)44-32/h13-15,17,22,26-28,32-35H,9-12,16,18-21,23-24H2,1-8H3/b15-13+,17-14+,25-22+
InChIKeySSAXDTSYJRGWNQ-KQEGNJHSSA-N
MW618.85 g/mol
LogP7.98
Rot. Bonds9

About [(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate

[(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate (PubChem CID 59614505) has the molecular formula C36H58O8 and a molecular weight of 618.85 g/mol. Its IUPAC name is [(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate.

Molecular Properties

Compound Name[(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate
PubChem CID59614505
Molecular FormulaC36H58O8
Molecular Weight618.85 g/mol
Exact Mass618.41
IUPAC Name[(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate
SMILESCCCCC/C=C/C(C)=C/C1CC(C)C/C=C/CCC(OC(C)=O)C(OC(C)=O)CCC(C)CC(OC(C)=O)C(C)C(=O)O1
InChIInChI=1S/C36H58O8/c1-9-10-11-12-14-17-25(2)22-32-23-26(3)18-15-13-16-19-33(41-29(6)37)34(42-30(7)38)21-20-27(4)24-35(43-31(8)39)28(5)36(40)44-32/h13-15,17,22,26-28,32-35H,9-12,16,18-21,23-24H2,1-8H3/b15-13+,17-14+,25-22+
InChIKeySSAXDTSYJRGWNQ-KQEGNJHSSA-N
XLogP7.98
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.85
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate?
The IUPAC name of [(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate (CID 59614505) is [(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate.
What is the SMILES notation for [(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate?
The canonical SMILES for [(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate is CCCCC/C=C/C(C)=C/C1CC(C)C/C=C/CCC(OC(C)=O)C(OC(C)=O)CCC(C)CC(OC(C)=O)C(C)C(=O)O1.
What is the InChIKey of [(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate?
The InChIKey is SSAXDTSYJRGWNQ-KQEGNJHSSA-N. The full InChI is InChI=1S/C36H58O8/c1-9-10-11-12-14-17-25(2)22-32-23-26(3)18-15-13-16-19-33(41-29(6)37)34(42-30(7)38)21-20-27(4)24-35(43-31(8)39)28(5)36(40)44-32/h13-15,17,22,26-28,32-35H,9-12,16,18-21,23-24H2,1-8H3/b15-13+,17-14+,25-22+.
What are the key properties of [(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate?
[(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate has a molecular weight of 618.85 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate is sourced from PubChem (CID 59614505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).