[(5S,13R,14S)-18,20-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

C29H32O8 — CID 90826495

About [(5S,13R,14S)-18,20-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

[(5S,13R,14S)-18,20-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (PubChem CID 90826495) has the molecular formula C29H32O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is [(5S,13R,14S)-18,20-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.

Molecular Properties

• Compound Name: [(5S,13R,14S)-18,20-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
• PubChem CID: 90826495
• Molecular Formula: C29H32O8
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.21
• IUPAC Name: [(5S,13R,14S)-18,20-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
• SMILES: C[C@@H]1C=CC(OC(=O)c2ccccc2)C2OC(C)(C)O[C@H]2CC=Cc2cc(O)cc(O)c2C(=O)O[C@H]1C
• InChI: InChI=1S/C29H32O8/c1-17-13-14-23(35-27(32)19-9-6-5-7-10-19)26-24(36-29(3,4)37-26)12-8-11-20-15-21(30)16-22(31)25(20)28(33)34-18(17)2/h5-11,13-18,23-24,26,30-31H,12H2,1-4H3/t17-,18+,23?,24+,26?/m1/s1
• InChIKey: OYTDCALIWUFGGD-OTXNPZIKSA-N
• XLogP: 5.00
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S,13R,14S)-18,20-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The IUPAC name of [(5S,13R,14S)-18,20-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (CID 90826495) is [(5S,13R,14S)-18,20-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.

What is the SMILES notation for [(5S,13R,14S)-18,20-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The canonical SMILES for [(5S,13R,14S)-18,20-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is C[C@@H]1C=CC(OC(=O)c2ccccc2)C2OC(C)(C)O[C@H]2CC=Cc2cc(O)cc(O)c2C(=O)O[C@H]1C.

What is the InChIKey of [(5S,13R,14S)-18,20-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The InChIKey is OYTDCALIWUFGGD-OTXNPZIKSA-N. The full InChI is InChI=1S/C29H32O8/c1-17-13-14-23(35-27(32)19-9-6-5-7-10-19)26-24(36-29(3,4)37-26)12-8-11-20-15-21(30)16-22(31)25(20)28(33)34-18(17)2/h5-11,13-18,23-24,26,30-31H,12H2,1-4H3/t17-,18+,23?,24+,26?/m1/s1.

What are the key properties of [(5S,13R,14S)-18,20-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

[(5S,13R,14S)-18,20-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate has a molecular weight of 508.57 g/mol, XLogP of 5.00, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,13R,14S)-18,20-dihydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is sourced from PubChem (CID 90826495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).