[(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate

C29H50O3 — CID 134134277

About [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate

[(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate (PubChem CID 134134277) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate.

Molecular Properties

• Compound Name: [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate
• PubChem CID: 134134277
• Molecular Formula: C29H50O3
• Molecular Weight: 446.72 g/mol
• Exact Mass: 446.38
• IUPAC Name: [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate
• SMILES: CCCCCCCCC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@@]1(C)O2
• InChI: InChI=1S/C29H50O3/c1-7-8-9-10-11-12-16-27(30)31-26-18-17-24(4)14-13-15-25(5)19-20-29(23(2)3)22-21-28(26,6)32-29/h14,19,23,26H,7-13,15-18,20-22H2,1-6H3/b24-14+,25-19+/t26-,28+,29+/m0/s1
• InChIKey: RZMCRLYIPXLJDL-VABOSOLWSA-N
• XLogP: 8.47
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.72
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate?

The IUPAC name of [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate (CID 134134277) is [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate.

What is the SMILES notation for [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate?

The canonical SMILES for [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate is CCCCCCCCC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@@]1(C)O2.

What is the InChIKey of [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate?

The InChIKey is RZMCRLYIPXLJDL-VABOSOLWSA-N. The full InChI is InChI=1S/C29H50O3/c1-7-8-9-10-11-12-16-27(30)31-26-18-17-24(4)14-13-15-25(5)19-20-29(23(2)3)22-21-28(26,6)32-29/h14,19,23,26H,7-13,15-18,20-22H2,1-6H3/b24-14+,25-19+/t26-,28+,29+/m0/s1.

What are the key properties of [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate?

[(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate has a molecular weight of 446.72 g/mol, XLogP of 8.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate is sourced from PubChem (CID 134134277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).