(5S,9R,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-phenyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one

C30H36O7 — CID 90925793

About (5S,9R,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-phenyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one

(5S,9R,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-phenyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one (PubChem CID 90925793) has the molecular formula C30H36O7 and a molecular weight of 508.61 g/mol. Its IUPAC name is (5S,9R,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-phenyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one.

Molecular Properties

• Compound Name: (5S,9R,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-phenyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
• PubChem CID: 90925793
• Molecular Formula: C30H36O7
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.25
• IUPAC Name: (5S,9R,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-phenyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
• SMILES: COCOc1cc(-c2ccccc2)cc2c1C(=O)O[C@@H](C)[C@H](C)C=CC(O)[C@H]1OC(C)(C)O[C@H]1CC=C2
• InChI: InChI=1S/C30H36O7/c1-19-14-15-24(31)28-25(36-30(3,4)37-28)13-9-12-22-16-23(21-10-7-6-8-11-21)17-26(34-18-33-5)27(22)29(32)35-20(19)2/h6-12,14-17,19-20,24-25,28,31H,13,18H2,1-5H3/t19-,20+,24?,25+,28-/m1/s1
• InChIKey: SRPPILMXVHWOSX-KFONQTAPSA-N
• XLogP: 5.37
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5S,9R,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-phenyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one (CID 90925793) is (5S,9R,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-phenyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one.

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

The canonical SMILES for (5S,9R,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-phenyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one is COCOc1cc(-c2ccccc2)cc2c1C(=O)O[C@@H](C)[C@H](C)C=CC(O)[C@H]1OC(C)(C)O[C@H]1CC=C2.

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

The InChIKey is SRPPILMXVHWOSX-KFONQTAPSA-N. The full InChI is InChI=1S/C30H36O7/c1-19-14-15-24(31)28-25(36-30(3,4)37-28)13-9-12-22-16-23(21-10-7-6-8-11-21)17-26(34-18-33-5)27(22)29(32)35-20(19)2/h6-12,14-17,19-20,24-25,28,31H,13,18H2,1-5H3/t19-,20+,24?,25+,28-/m1/s1.

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

(5S,9R,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-phenyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one has a molecular weight of 508.61 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,9R,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-phenyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one is sourced from PubChem (CID 90925793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).