N-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C38H30F12NO6P — CID 101154994

IUPACN-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H]1OP(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C38H30F12NO6P/c1-20(52)51-30-32(31-29(19-54-33(56-31)22-10-6-3-7-11-22)55-34(30)53-18-21-8-4-2-5-9-21)57-58(27-14-23(35(39,40)41)12-24(15-27)36(42,43)44)28-16-25(37(45,46)47)13-26(17-28)38(48,49)50/h2-17,29-34H,18-19H2,1H3,(H,51,52)/t29-,30-,31-,32+,33?,34+/m1/s1
InChIKeyVQMPCQVUKNCUJG-CHYJAYAWSA-N
MW855.61 g/mol
LogP9.06
Rot. Bonds9

About N-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 101154994) has the molecular formula C38H30F12NO6P and a molecular weight of 855.61 g/mol. Its IUPAC name is N-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID101154994
Molecular FormulaC38H30F12NO6P
Molecular Weight855.61 g/mol
Exact Mass855.16
IUPAC NameN-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H]1OP(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C38H30F12NO6P/c1-20(52)51-30-32(31-29(19-54-33(56-31)22-10-6-3-7-11-22)55-34(30)53-18-21-8-4-2-5-9-21)57-58(27-14-23(35(39,40)41)12-24(15-27)36(42,43)44)28-16-25(37(45,46)47)13-26(17-28)38(48,49)50/h2-17,29-34H,18-19H2,1H3,(H,51,52)/t29-,30-,31-,32+,33?,34+/m1/s1
InChIKeyVQMPCQVUKNCUJG-CHYJAYAWSA-N
XLogP9.06
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.61
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide 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 N-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 101154994) is N-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H]1OP(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is VQMPCQVUKNCUJG-CHYJAYAWSA-N. The full InChI is InChI=1S/C38H30F12NO6P/c1-20(52)51-30-32(31-29(19-54-33(56-31)22-10-6-3-7-11-22)55-34(30)53-18-21-8-4-2-5-9-21)57-58(27-14-23(35(39,40)41)12-24(15-27)36(42,43)44)28-16-25(37(45,46)47)13-26(17-28)38(48,49)50/h2-17,29-34H,18-19H2,1H3,(H,51,52)/t29-,30-,31-,32+,33?,34+/m1/s1.
What are the key properties of N-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 855.61 g/mol, XLogP of 9.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,7R,8S,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 101154994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).