[(5S,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-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

About [(5S,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-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,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-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 91116858) has the molecular formula C32H36F2O9 and a molecular weight of 602.63 g/mol. Its IUPAC name is [(5S,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-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,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-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	91116858
Molecular Formula	C32H36F2O9
Molecular Weight	602.63 g/mol
Exact Mass	602.23
IUPAC Name	[(5S,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-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	COCOc1cc(OC(F)F)cc2c1C(=O)O[C@@H](C)[C@H](C)C=CC(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChI	InChI=1S/C32H36F2O9/c1-19-14-15-24(41-29(35)21-10-7-6-8-11-21)28-25(42-32(3,4)43-28)13-9-12-22-16-23(40-31(33)34)17-26(38-18-37-5)27(22)30(36)39-20(19)2/h6-12,14-17,19-20,24-25,28,31H,13,18H2,1-5H3/t19-,20+,24?,25+,28-/m1/s1
InChIKey	DJDJPFMLPDGQNY-KFONQTAPSA-N
XLogP	6.17
TPSA	98.75 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.63
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(5S,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-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,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-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 91116858) is [(5S,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-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,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-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,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-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 COCOc1cc(OC(F)F)cc2c1C(=O)O[C@@H](C)[C@H](C)C=CC(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CC=C2.

What is the InChIKey of [(5S,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-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 DJDJPFMLPDGQNY-KFONQTAPSA-N. The full InChI is InChI=1S/C32H36F2O9/c1-19-14-15-24(41-29(35)21-10-7-6-8-11-21)28-25(42-32(3,4)43-28)13-9-12-22-16-23(40-31(33)34)17-26(38-18-37-5)27(22)30(36)39-20(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,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-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,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-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 602.63 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-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 91116858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).