2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde

C31H50O4 — CID 143150214

About 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde

2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde (PubChem CID 143150214) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde
• PubChem CID: 143150214
• Molecular Formula: C31H50O4
• Molecular Weight: 486.74 g/mol
• Exact Mass: 486.37
• IUPAC Name: 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde
• SMILES: C=C1CC[C@H](C)C[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/C(COC2CCC[C@@H](C)O2)[C@@H](CC)C1
• InChI: InChI=1S/C31H50O4/c1-7-28-18-23(3)12-11-22(2)17-27(15-16-32)20-25(5)30(33)14-13-24(4)19-29(28)21-34-31-10-8-9-26(6)35-31/h13-14,16,19,22,25-29,31H,3,7-12,15,17-18,20-21H2,1-2,4-6H3/b14-13+,24-19+/t22-,25+,26+,27+,28-,29?,31?/m0/s1
• InChIKey: OOGGLNGNADRFIM-YSXOKLIDSA-N
• XLogP: 7.63
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.74
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde?

The IUPAC name of 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde (CID 143150214) is 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde.

What is the SMILES notation for 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde?

The canonical SMILES for 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde is C=C1CC[C@H](C)C[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/C(COC2CCC[C@@H](C)O2)[C@@H](CC)C1.

What is the InChIKey of 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde?

The InChIKey is OOGGLNGNADRFIM-YSXOKLIDSA-N. The full InChI is InChI=1S/C31H50O4/c1-7-28-18-23(3)12-11-22(2)17-27(15-16-32)20-25(5)30(33)14-13-24(4)19-29(28)21-34-31-10-8-9-26(6)35-31/h13-14,16,19,22,25-29,31H,3,7-12,15,17-18,20-21H2,1-2,4-6H3/b14-13+,24-19+/t22-,25+,26+,27+,28-,29?,31?/m0/s1.

What are the key properties of 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde?

2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde has a molecular weight of 486.74 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde is sourced from PubChem (CID 143150214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).