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

C32H38NO6P — CID 101154989

IUPACN-[(4aR,6R,7R,8R,8aR)-8-bis(3,5-dimethylphenyl)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)cc(C)c2)c2cc(C)cc(C)c2)[C@H]1NC(C)=O
InChIInChI=1S/C32H38NO6P/c1-19-12-20(2)15-25(14-19)40(26-16-21(3)13-22(4)17-26)39-30-28(33-23(5)34)32(35-6)37-27-18-36-31(38-29(27)30)24-10-8-7-9-11-24/h7-17,27-32H,18H2,1-6H3,(H,33,34)/t27-,28-,29-,30-,31?,32-/m1/s1
InChIKeyFSEFUGMXGFTXOE-JPXZGHDOSA-N
MW563.63 g/mol
LogP4.64
Rot. Bonds7

About N-[(4aR,6R,7R,8R,8aR)-8-bis(3,5-dimethylphenyl)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-dimethylphenyl)phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 101154989) has the molecular formula C32H38NO6P and a molecular weight of 563.63 g/mol. Its IUPAC name is N-[(4aR,6R,7R,8R,8aR)-8-bis(3,5-dimethylphenyl)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-dimethylphenyl)phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID101154989
Molecular FormulaC32H38NO6P
Molecular Weight563.63 g/mol
Exact Mass563.24
IUPAC NameN-[(4aR,6R,7R,8R,8aR)-8-bis(3,5-dimethylphenyl)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)cc(C)c2)c2cc(C)cc(C)c2)[C@H]1NC(C)=O
InChIInChI=1S/C32H38NO6P/c1-19-12-20(2)15-25(14-19)40(26-16-21(3)13-22(4)17-26)39-30-28(33-23(5)34)32(35-6)37-27-18-36-31(38-29(27)30)24-10-8-7-9-11-24/h7-17,27-32H,18H2,1-6H3,(H,33,34)/t27-,28-,29-,30-,31?,32-/m1/s1
InChIKeyFSEFUGMXGFTXOE-JPXZGHDOSA-N
XLogP4.64
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 54.64
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-dimethylphenyl)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-dimethylphenyl)phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 101154989) is N-[(4aR,6R,7R,8R,8aR)-8-bis(3,5-dimethylphenyl)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-dimethylphenyl)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-dimethylphenyl)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)cc(C)c2)c2cc(C)cc(C)c2)[C@H]1NC(C)=O.
What is the InChIKey of N-[(4aR,6R,7R,8R,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is FSEFUGMXGFTXOE-JPXZGHDOSA-N. The full InChI is InChI=1S/C32H38NO6P/c1-19-12-20(2)15-25(14-19)40(26-16-21(3)13-22(4)17-26)39-30-28(33-23(5)34)32(35-6)37-27-18-36-31(38-29(27)30)24-10-8-7-9-11-24/h7-17,27-32H,18H2,1-6H3,(H,33,34)/t27-,28-,29-,30-,31?,32-/m1/s1.
What are the key properties of N-[(4aR,6R,7R,8R,8aR)-8-bis(3,5-dimethylphenyl)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-dimethylphenyl)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 563.63 g/mol, XLogP of 4.64, 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-dimethylphenyl)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 101154989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).