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

C33H54O7 — CID 59614497

IUPAC[(13E)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate
SMILESCCCCC/C=C\C(C)=C\C1CC(C)C/C=C/CCC(OC=O)C(OC(C)=O)CCC(C)CC(O)C(C)C(=O)O1
InChIInChI=1S/C33H54O7/c1-7-8-9-10-12-15-24(2)20-29-21-25(3)16-13-11-14-17-31(38-23-34)32(39-28(6)35)19-18-26(4)22-30(36)27(5)33(37)40-29/h11-13,15,20,23,25-27,29-32,36H,7-10,14,16-19,21-22H2,1-6H3/b13-11+,15-12-,24-20+
InChIKeyLQQBDLDLTCNIIV-BGYQTBBPSA-N
MW562.79 g/mol
LogP7.02
Rot. Bonds9

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

[(13E)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate (PubChem CID 59614497) has the molecular formula C33H54O7 and a molecular weight of 562.79 g/mol. Its IUPAC name is [(13E)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate.

Molecular Properties

Compound Name[(13E)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate
PubChem CID59614497
Molecular FormulaC33H54O7
Molecular Weight562.79 g/mol
Exact Mass562.39
IUPAC Name[(13E)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate
SMILESCCCCC/C=C\C(C)=C\C1CC(C)C/C=C/CCC(OC=O)C(OC(C)=O)CCC(C)CC(O)C(C)C(=O)O1
InChIInChI=1S/C33H54O7/c1-7-8-9-10-12-15-24(2)20-29-21-25(3)16-13-11-14-17-31(38-23-34)32(39-28(6)35)19-18-26(4)22-30(36)27(5)33(37)40-29/h11-13,15,20,23,25-27,29-32,36H,7-10,14,16-19,21-22H2,1-6H3/b13-11+,15-12-,24-20+
InChIKeyLQQBDLDLTCNIIV-BGYQTBBPSA-N
XLogP7.02
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate?
The IUPAC name of [(13E)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate (CID 59614497) is [(13E)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate.
What is the SMILES notation for [(13E)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate?
The canonical SMILES for [(13E)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate is CCCCC/C=C\C(C)=C\C1CC(C)C/C=C/CCC(OC=O)C(OC(C)=O)CCC(C)CC(O)C(C)C(=O)O1.
What is the InChIKey of [(13E)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate?
The InChIKey is LQQBDLDLTCNIIV-BGYQTBBPSA-N. The full InChI is InChI=1S/C33H54O7/c1-7-8-9-10-12-15-24(2)20-29-21-25(3)16-13-11-14-17-31(38-23-34)32(39-28(6)35)19-18-26(4)22-30(36)27(5)33(37)40-29/h11-13,15,20,23,25-27,29-32,36H,7-10,14,16-19,21-22H2,1-6H3/b13-11+,15-12-,24-20+.
What are the key properties of [(13E)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate?
[(13E)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate has a molecular weight of 562.79 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(13E)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate is sourced from PubChem (CID 59614497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).