prop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

C32H39F6N3O7Si — CID 53381983

IUPACprop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESC=CCOC(=O)N[C@@H]1[C@@H](O[Si](CC)(CC)CC)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H39F6N3O7Si/c1-5-14-44-30(43)40-24-26(48-49(6-2,7-3)8-4)25-23(18-45-28(47-25)19-12-10-9-11-13-19)46-27(24)41-29(42)39-22-16-20(31(33,34)35)15-21(17-22)32(36,37)38/h5,9-13,15-17,23-28H,1,6-8,14,18H2,2-4H3,(H,40,43)(H2,39,41,42)/t23-,24-,25-,26-,27-,28?/m1/s1
InChIKeyOWYMJJLPMFPTOV-QQYKDHCFSA-N
MW719.75 g/mol
LogP7.36
Rot. Bonds11

About prop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

prop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 53381983) has the molecular formula C32H39F6N3O7Si and a molecular weight of 719.75 g/mol. Its IUPAC name is prop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
PubChem CID53381983
Molecular FormulaC32H39F6N3O7Si
Molecular Weight719.75 g/mol
Exact Mass719.25
IUPAC Nameprop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESC=CCOC(=O)N[C@@H]1[C@@H](O[Si](CC)(CC)CC)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H39F6N3O7Si/c1-5-14-44-30(43)40-24-26(48-49(6-2,7-3)8-4)25-23(18-45-28(47-25)19-12-10-9-11-13-19)46-27(24)41-29(42)39-22-16-20(31(33,34)35)15-21(17-22)32(36,37)38/h5,9-13,15-17,23-28H,1,6-8,14,18H2,2-4H3,(H,40,43)(H2,39,41,42)/t23-,24-,25-,26-,27-,28?/m1/s1
InChIKeyOWYMJJLPMFPTOV-QQYKDHCFSA-N
XLogP7.36
TPSA116.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.75
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 53381983) is prop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is C=CCOC(=O)N[C@@H]1[C@@H](O[Si](CC)(CC)CC)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of prop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The InChIKey is OWYMJJLPMFPTOV-QQYKDHCFSA-N. The full InChI is InChI=1S/C32H39F6N3O7Si/c1-5-14-44-30(43)40-24-26(48-49(6-2,7-3)8-4)25-23(18-45-28(47-25)19-12-10-9-11-13-19)46-27(24)41-29(42)39-22-16-20(31(33,34)35)15-21(17-22)32(36,37)38/h5,9-13,15-17,23-28H,1,6-8,14,18H2,2-4H3,(H,40,43)(H2,39,41,42)/t23-,24-,25-,26-,27-,28?/m1/s1.
What are the key properties of prop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
prop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate has a molecular weight of 719.75 g/mol, XLogP of 7.36, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(4aR,6R,7R,8R,8aR)-6-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenyl-8-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is sourced from PubChem (CID 53381983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).