[(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate

C34H50O4 — CID 125035391

About [(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate

[(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate (PubChem CID 125035391) has the molecular formula C34H50O4 and a molecular weight of 522.77 g/mol. Its IUPAC name is [(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
• PubChem CID: 125035391
• Molecular Formula: C34H50O4
• Molecular Weight: 522.77 g/mol
• Exact Mass: 522.37
• IUPAC Name: [(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
• SMILES: CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@]21C
• InChI: InChI=1S/C34H50O4/c1-21(2)10-9-11-22(3)25-14-15-26-28-27(17-18-32(25,26)4)33(5)19-16-24(20-34(33)30(38-34)29(28)35)37-31(36)23-12-7-6-8-13-23/h6-8,12-13,21-22,24-30,35H,9-11,14-20H2,1-5H3/t22-,24+,25+,26-,27-,28-,29+,30+,32+,33-,34+/m1/s1
• InChIKey: PDQICVUSZAAKRF-RVPKJGNMSA-N
• XLogP: 7.44
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.77
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate?

The IUPAC name of [(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate (CID 125035391) is [(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate.

What is the SMILES notation for [(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate?

The canonical SMILES for [(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate is CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@]21C.

What is the InChIKey of [(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate?

The InChIKey is PDQICVUSZAAKRF-RVPKJGNMSA-N. The full InChI is InChI=1S/C34H50O4/c1-21(2)10-9-11-22(3)25-14-15-26-28-27(17-18-32(25,26)4)33(5)19-16-24(20-34(33)30(38-34)29(28)35)37-31(36)23-12-7-6-8-13-23/h6-8,12-13,21-22,24-30,35H,9-11,14-20H2,1-5H3/t22-,24+,25+,26-,27-,28-,29+,30+,32+,33-,34+/m1/s1.

What are the key properties of [(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate?

[(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate has a molecular weight of 522.77 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate is sourced from PubChem (CID 125035391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).