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

C32H26F12NO6P — CID 101154990

IUPACN-[(4aR,6R,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OP(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1NC(C)=O
InChIInChI=1S/C32H26F12NO6P/c1-15(46)45-24-26(25-23(49-28(24)47-2)14-48-27(50-25)16-6-4-3-5-7-16)51-52(21-10-17(29(33,34)35)8-18(11-21)30(36,37)38)22-12-19(31(39,40)41)9-20(13-22)32(42,43)44/h3-13,23-28H,14H2,1-2H3,(H,45,46)/t23-,24-,25-,26-,27?,28-/m1/s1
InChIKeyNCHPFUKMIJYAIP-CWFSSPORSA-N
MW779.51 g/mol
LogP7.48
Rot. Bonds7

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

N-[(4aR,6R,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 101154990) has the molecular formula C32H26F12NO6P and a molecular weight of 779.51 g/mol. Its IUPAC name is N-[(4aR,6R,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(4aR,6R,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID101154990
Molecular FormulaC32H26F12NO6P
Molecular Weight779.51 g/mol
Exact Mass779.13
IUPAC NameN-[(4aR,6R,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OP(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1NC(C)=O
InChIInChI=1S/C32H26F12NO6P/c1-15(46)45-24-26(25-23(49-28(24)47-2)14-48-27(50-25)16-6-4-3-5-7-16)51-52(21-10-17(29(33,34)35)8-18(11-21)30(36,37)38)22-12-19(31(39,40)41)9-20(13-22)32(42,43)44/h3-13,23-28H,14H2,1-2H3,(H,45,46)/t23-,24-,25-,26-,27?,28-/m1/s1
InChIKeyNCHPFUKMIJYAIP-CWFSSPORSA-N
XLogP7.48
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.51
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[(4aR,6R,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 101154990) is N-[(4aR,6R,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[(4aR,6R,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[(4aR,6R,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OP(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1NC(C)=O.
What is the InChIKey of N-[(4aR,6R,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is NCHPFUKMIJYAIP-CWFSSPORSA-N. The full InChI is InChI=1S/C32H26F12NO6P/c1-15(46)45-24-26(25-23(49-28(24)47-2)14-48-27(50-25)16-6-4-3-5-7-16)51-52(21-10-17(29(33,34)35)8-18(11-21)30(36,37)38)22-12-19(31(39,40)41)9-20(13-22)32(42,43)44/h3-13,23-28H,14H2,1-2H3,(H,45,46)/t23-,24-,25-,26-,27?,28-/m1/s1.
What are the key properties of N-[(4aR,6R,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(4aR,6R,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 779.51 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 101154990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).