[(1R,2R,4S,6R,7R,10S,11S,14S,16S)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] benzoate

C35H52O3 — CID 99600730

About [(1R,2R,4S,6R,7R,10S,11S,14S,16S)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] benzoate

[(1R,2R,4S,6R,7R,10S,11S,14S,16S)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] benzoate (PubChem CID 99600730) has the molecular formula C35H52O3 and a molecular weight of 520.80 g/mol. Its IUPAC name is [(1R,2R,4S,6R,7R,10S,11S,14S,16S)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,4S,6R,7R,10S,11S,14S,16S)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] benzoate
• PubChem CID: 99600730
• Molecular Formula: C35H52O3
• Molecular Weight: 520.80 g/mol
• Exact Mass: 520.39
• IUPAC Name: [(1R,2R,4S,6R,7R,10S,11S,14S,16S)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] benzoate
• SMILES: CC(C)[C@@H](C)CC[C@@H](C)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]2CC[C@]13C
• InChI: InChI=1S/C35H52O3/c1-22(2)23(3)12-13-24(4)30-21-31-35(38-31)29-15-14-26-20-27(37-32(36)25-10-8-7-9-11-25)16-18-33(26,5)28(29)17-19-34(30,35)6/h7-11,22-24,26-31H,12-21H2,1-6H3/t23-,24+,26-,27-,28-,29+,30+,31-,33-,34+,35-/m0/s1
• InChIKey: HZLYNDPBZTUNLK-YLPOXAQESA-N
• XLogP: 8.71
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.80
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,6R,7R,10S,11S,14S,16S)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] benzoate?

The IUPAC name of [(1R,2R,4S,6R,7R,10S,11S,14S,16S)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] benzoate (CID 99600730) is [(1R,2R,4S,6R,7R,10S,11S,14S,16S)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] benzoate.

What is the SMILES notation for [(1R,2R,4S,6R,7R,10S,11S,14S,16S)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] benzoate?

The canonical SMILES for [(1R,2R,4S,6R,7R,10S,11S,14S,16S)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] benzoate is CC(C)[C@@H](C)CC[C@@H](C)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]2CC[C@]13C.

What is the InChIKey of [(1R,2R,4S,6R,7R,10S,11S,14S,16S)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] benzoate?

The InChIKey is HZLYNDPBZTUNLK-YLPOXAQESA-N. The full InChI is InChI=1S/C35H52O3/c1-22(2)23(3)12-13-24(4)30-21-31-35(38-31)29-15-14-26-20-27(37-32(36)25-10-8-7-9-11-25)16-18-33(26,5)28(29)17-19-34(30,35)6/h7-11,22-24,26-31H,12-21H2,1-6H3/t23-,24+,26-,27-,28-,29+,30+,31-,33-,34+,35-/m0/s1.

What are the key properties of [(1R,2R,4S,6R,7R,10S,11S,14S,16S)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] benzoate?

[(1R,2R,4S,6R,7R,10S,11S,14S,16S)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] benzoate has a molecular weight of 520.80 g/mol, XLogP of 8.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S,6R,7R,10S,11S,14S,16S)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] benzoate is sourced from PubChem (CID 99600730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).