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

C50H37F24NO6P2 — CID 10510590

IUPAC1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1O[C@@H]1O[C@@H]2COC(C)(C)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]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/C50H37F24NO6P2/c1-42(2)76-22-37-38(79-42)39(80-82(32-13-24(43(51,52)53)9-25(14-32)44(54,55)56)33-15-26(45(57,58)59)10-27(16-33)46(60,61)62)40(41(78-37)77-36-8-6-5-7-23(36)21-75(3)4)81-83(34-17-28(47(63,64)65)11-29(18-34)48(66,67)68)35-19-30(49(69,70)71)12-31(20-35)50(72,73)74/h5-20,37-41H,21-22H2,1-4H3/t37-,38-,39+,40-,41-/m1/s1
InChIKeyAAYFSBSQDCUZHD-PGSFLWIGSA-N
MW1265.75 g/mol
LogP15.02
Rot. Bonds12

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

1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine (PubChem CID 10510590) has the molecular formula C50H37F24NO6P2 and a molecular weight of 1265.75 g/mol. Its IUPAC name is 1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine
PubChem CID10510590
Molecular FormulaC50H37F24NO6P2
Molecular Weight1265.75 g/mol
Exact Mass1265.17
IUPAC Name1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1O[C@@H]1O[C@@H]2COC(C)(C)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]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/C50H37F24NO6P2/c1-42(2)76-22-37-38(79-42)39(80-82(32-13-24(43(51,52)53)9-25(14-32)44(54,55)56)33-15-26(45(57,58)59)10-27(16-33)46(60,61)62)40(41(78-37)77-36-8-6-5-7-23(36)21-75(3)4)81-83(34-17-28(47(63,64)65)11-29(18-34)48(66,67)68)35-19-30(49(69,70)71)12-31(20-35)50(72,73)74/h5-20,37-41H,21-22H2,1-4H3/t37-,38-,39+,40-,41-/m1/s1
InChIKeyAAYFSBSQDCUZHD-PGSFLWIGSA-N
XLogP15.02
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.75
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine with MolForge

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

Launch Full Analysis

Related Compounds

(4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10807978
[(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane
CID 10795574
N-[(4aR,6S,7S,8S,8aS)-8-hydroxy-2,2-dimethyl-6-(2-methylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124772187
(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate
CID 10530369
2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 4967243
7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 12840404
(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(2,2,2-trifluoroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 102120302
(1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 10698603
N-[(4aS,6R,7R,8S,8aR)-6-(2,5-dimethylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7286069
[(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate
CID 126968723
2,2-dimethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolane
CID 78066178

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine (CID 10510590) is 1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine is CN(C)Cc1ccccc1O[C@@H]1O[C@@H]2COC(C)(C)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]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 1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine?
The InChIKey is AAYFSBSQDCUZHD-PGSFLWIGSA-N. The full InChI is InChI=1S/C50H37F24NO6P2/c1-42(2)76-22-37-38(79-42)39(80-82(32-13-24(43(51,52)53)9-25(14-32)44(54,55)56)33-15-26(45(57,58)59)10-27(16-33)46(60,61)62)40(41(78-37)77-36-8-6-5-7-23(36)21-75(3)4)81-83(34-17-28(47(63,64)65)11-29(18-34)48(66,67)68)35-19-30(49(69,70)71)12-31(20-35)50(72,73)74/h5-20,37-41H,21-22H2,1-4H3/t37-,38-,39+,40-,41-/m1/s1.
What are the key properties of 1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine?
1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine has a molecular weight of 1265.75 g/mol, XLogP of 15.02, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 10510590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).