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

C38H42NO6P — CID 11239119

IUPACN-[(2R,4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)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]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]1OP(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1
InChIInChI=1S/C38H42NO6P/c1-24-16-25(2)19-31(18-24)46(32-20-26(3)17-27(4)21-32)45-36-34(39-28(5)40)38(41-22-29-12-8-6-9-13-29)43-33-23-42-37(44-35(33)36)30-14-10-7-11-15-30/h6-21,33-38H,22-23H2,1-5H3,(H,39,40)/t33-,34-,35-,36+,37-,38+/m1/s1
InChIKeyFEIFSMZYTOSDMZ-WYQFJVQUSA-N
MW639.73 g/mol
LogP6.21
Rot. Bonds9

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

N-[(2R,4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 11239119) has the molecular formula C38H42NO6P and a molecular weight of 639.73 g/mol. Its IUPAC name is N-[(2R,4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)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-[(2R,4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID11239119
Molecular FormulaC38H42NO6P
Molecular Weight639.73 g/mol
Exact Mass639.27
IUPAC NameN-[(2R,4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)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]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]1OP(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1
InChIInChI=1S/C38H42NO6P/c1-24-16-25(2)19-31(18-24)46(32-20-26(3)17-27(4)21-32)45-36-34(39-28(5)40)38(41-22-29-12-8-6-9-13-29)43-33-23-42-37(44-35(33)36)30-14-10-7-11-15-30/h6-21,33-38H,22-23H2,1-5H3,(H,39,40)/t33-,34-,35-,36+,37-,38+/m1/s1
InChIKeyFEIFSMZYTOSDMZ-WYQFJVQUSA-N
XLogP6.21
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 56.21
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-[(2R,4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)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-[(2R,4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 11239119) is N-[(2R,4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)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-[(2R,4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)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-[(2R,4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)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]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]1OP(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1.
What is the InChIKey of N-[(2R,4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is FEIFSMZYTOSDMZ-WYQFJVQUSA-N. The full InChI is InChI=1S/C38H42NO6P/c1-24-16-25(2)19-31(18-24)46(32-20-26(3)17-27(4)21-32)45-36-34(39-28(5)40)38(41-22-29-12-8-6-9-13-29)43-33-23-42-37(44-35(33)36)30-14-10-7-11-15-30/h6-21,33-38H,22-23H2,1-5H3,(H,39,40)/t33-,34-,35-,36+,37-,38+/m1/s1.
What are the key properties of N-[(2R,4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(2R,4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)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 639.73 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)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 11239119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).