2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C32H50O5 — CID 143150264

About 2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 143150264) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is 2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 143150264
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: 2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• SMILES: CC[C@H]1OC(=C2CC2)CC[C@H](C)C[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/C1COC1CCCC(C)O1
• InChI: InChI=1S/C32H50O5/c1-6-30-28(21-35-32-9-7-8-25(5)36-32)19-23(3)10-14-29(34)24(4)20-26(16-17-33)18-22(2)11-15-31(37-30)27-12-13-27/h10,14,17,19,22,24-26,28,30,32H,6-9,11-13,15-16,18,20-21H2,1-5H3/b14-10+,23-19+/t22-,24+,25?,26+,28?,30+,32?/m0/s1
• InChIKey: NHQKEMMGWBTVQO-XAPNHCBTSA-N
• XLogP: 7.50
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The IUPAC name of 2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 143150264) is 2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

What is the SMILES notation for 2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The canonical SMILES for 2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is CC[C@H]1OC(=C2CC2)CC[C@H](C)C[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/C1COC1CCCC(C)O1.

What is the InChIKey of 2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The InChIKey is NHQKEMMGWBTVQO-XAPNHCBTSA-N. The full InChI is InChI=1S/C32H50O5/c1-6-30-28(21-35-32-9-7-8-25(5)36-32)19-23(3)10-14-29(34)24(4)20-26(16-17-33)18-22(2)11-15-31(37-30)27-12-13-27/h10,14,17,19,22,24-26,28,30,32H,6-9,11-13,15-16,18,20-21H2,1-5H3/b14-10+,23-19+/t22-,24+,25?,26+,28?,30+,32?/m0/s1.

What are the key properties of 2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 514.75 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 143150264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).