(4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole

C64H57N2O7P — CID 11987553

IUPAC(4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)OP(OCc1ccccc1-c1cccc(C/C(C3=N[C@H](c4ccccc4)CO3)=C3/N[C@H](c4ccccc4)CO3)c1)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C64H57N2O7P/c1-62(2)70-58-59(71-62)64(52-35-17-7-18-36-52,53-37-19-8-20-38-53)73-74(72-63(58,50-31-13-5-14-32-50)51-33-15-6-16-34-51)69-42-49-29-21-22-39-54(49)48-30-23-24-45(40-48)41-55(60-65-56(43-67-60)46-25-9-3-10-26-46)61-66-57(44-68-61)47-27-11-4-12-28-47/h3-40,56-59,65H,41-44H2,1-2H3/b60-55+/t56-,57-,58+,59+/m0/s1
InChIKeyJXVDRTYMHKRWGW-GLDAFUQQSA-N
MW997.14 g/mol
LogP13.84
Rot. Bonds13

About (4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole

(4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 11987553) has the molecular formula C64H57N2O7P and a molecular weight of 997.14 g/mol. Its IUPAC name is (4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID11987553
Molecular FormulaC64H57N2O7P
Molecular Weight997.14 g/mol
Exact Mass996.39
IUPAC Name(4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)OP(OCc1ccccc1-c1cccc(C/C(C3=N[C@H](c4ccccc4)CO3)=C3/N[C@H](c4ccccc4)CO3)c1)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C64H57N2O7P/c1-62(2)70-58-59(71-62)64(52-35-17-7-18-36-52,53-37-19-8-20-38-53)73-74(72-63(58,50-31-13-5-14-32-50)51-33-15-6-16-34-51)69-42-49-29-21-22-39-54(49)48-30-23-24-45(40-48)41-55(60-65-56(43-67-60)46-25-9-3-10-26-46)61-66-57(44-68-61)47-27-11-4-12-28-47/h3-40,56-59,65H,41-44H2,1-2H3/b60-55+/t56-,57-,58+,59+/m0/s1
InChIKeyJXVDRTYMHKRWGW-GLDAFUQQSA-N
XLogP13.84
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.14
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole (CID 11987553) is (4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole is CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)OP(OCc1ccccc1-c1cccc(C/C(C3=N[C@H](c4ccccc4)CO3)=C3/N[C@H](c4ccccc4)CO3)c1)OC2(c1ccccc1)c1ccccc1.
What is the InChIKey of (4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is JXVDRTYMHKRWGW-GLDAFUQQSA-N. The full InChI is InChI=1S/C64H57N2O7P/c1-62(2)70-58-59(71-62)64(52-35-17-7-18-36-52,53-37-19-8-20-38-53)73-74(72-63(58,50-31-13-5-14-32-50)51-33-15-6-16-34-51)69-42-49-29-21-22-39-54(49)48-30-23-24-45(40-48)41-55(60-65-56(43-67-60)46-25-9-3-10-26-46)61-66-57(44-68-61)47-27-11-4-12-28-47/h3-40,56-59,65H,41-44H2,1-2H3/b60-55+/t56-,57-,58+,59+/m0/s1.
What are the key properties of (4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
(4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 997.14 g/mol, XLogP of 13.84, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(1E)-2-[3-[2-[[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxymethyl]phenyl]phenyl]-1-[(4R)-4-phenyl-1,3-oxazolidin-2-ylidene]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11987553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).