[(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate

C29H42O3 — CID 101233695

About [(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate

[(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate (PubChem CID 101233695) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is [(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate
• PubChem CID: 101233695
• Molecular Formula: C29H42O3
• Molecular Weight: 438.65 g/mol
• Exact Mass: 438.31
• IUPAC Name: [(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate
• SMILES: CCCCC1=COC(C)=C2[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C
• InChI: InChI=1S/C29H42O3/c1-6-7-8-20-17-31-18(2)27-24(20)16-26-23-10-9-21-15-22(32-19(3)30)11-13-28(21,4)25(23)12-14-29(26,27)5/h9,17,22-26H,6-8,10-16H2,1-5H3/t22-,23+,24-,25-,26-,28-,29-/m0/s1
• InChIKey: RJBXCHZIGQJDIS-BTEZCRPUSA-N
• XLogP: 7.49
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.65
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate?

The IUPAC name of [(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate (CID 101233695) is [(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate.

What is the SMILES notation for [(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate?

The canonical SMILES for [(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate is CCCCC1=COC(C)=C2[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C.

What is the InChIKey of [(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate?

The InChIKey is RJBXCHZIGQJDIS-BTEZCRPUSA-N. The full InChI is InChI=1S/C29H42O3/c1-6-7-8-20-17-31-18(2)27-24(20)16-26-23-10-9-21-15-22(32-19(3)30)11-13-28(21,4)25(23)12-14-29(26,27)5/h9,17,22-26H,6-8,10-16H2,1-5H3/t22-,23+,24-,25-,26-,28-,29-/m0/s1.

What are the key properties of [(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate?

[(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate has a molecular weight of 438.65 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate is sourced from PubChem (CID 101233695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).