[(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate

C32H38O9 — CID 89222569

About [(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate

[(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate (PubChem CID 89222569) has the molecular formula C32H38O9 and a molecular weight of 566.65 g/mol. Its IUPAC name is [(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate
• PubChem CID: 89222569
• Molecular Formula: C32H38O9
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.25
• IUPAC Name: [(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate
• SMILES: C=C[C@@H]1O[C@@H]2C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]4C(C)(C=C[C@H]5OC[C@]54OC(C)=O)[C@@H]2O1)C3(C)C
• InChI: InChI=1S/C32H38O9/c1-7-22-38-24-23-17(2)20(34)15-32(36,29(23,4)5)27(40-28(35)19-11-9-8-10-12-19)25-30(6,26(24)39-22)14-13-21-31(25,16-37-21)41-18(3)33/h7-14,20-22,24-27,34,36H,1,15-16H2,2-6H3/t20-,21+,22+,24+,25-,26+,27-,30?,31-,32+/m0/s1
• InChIKey: JLPXMWLKGOPKMT-YOIRFETCSA-N
• XLogP: 3.25
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate?

The IUPAC name of [(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate (CID 89222569) is [(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate.

What is the SMILES notation for [(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate?

The canonical SMILES for [(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate is C=C[C@@H]1O[C@@H]2C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]4C(C)(C=C[C@H]5OC[C@]54OC(C)=O)[C@@H]2O1)C3(C)C.

What is the InChIKey of [(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate?

The InChIKey is JLPXMWLKGOPKMT-YOIRFETCSA-N. The full InChI is InChI=1S/C32H38O9/c1-7-22-38-24-23-17(2)20(34)15-32(36,29(23,4)5)27(40-28(35)19-11-9-8-10-12-19)25-30(6,26(24)39-22)14-13-21-31(25,16-37-21)41-18(3)33/h7-14,20-22,24-27,34,36H,1,15-16H2,2-6H3/t20-,21+,22+,24+,25-,26+,27-,30?,31-,32+/m0/s1.

What are the key properties of [(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate?

[(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate has a molecular weight of 566.65 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate is sourced from PubChem (CID 89222569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).