5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin

C52H62N4O16 — CID 11766496

IUPAC5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1c1c2nc(c([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)c3ccc([nH]3)c([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)c3ccc([nH]3)c([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)c3nc1C=C3)C=C2
InChIInChI=1S/C52H62N4O16/c1-49(2)65-41-37(57-9)33(61-45(41)69-49)29-21-13-15-23(53-21)30(34-38(58-10)42-46(62-34)70-50(3,4)66-42)25-17-19-27(55-25)32(36-40(60-12)44-48(64-36)72-52(7,8)68-44)28-20-18-26(56-28)31(24-16-14-22(29)54-24)35-39(59-11)43-47(63-35)71-51(5,6)67-43/h13-20,33-48,53-54H,1-12H3/b29-21+,29-22+,30-23+,30-25+,31-24+,31-26+,32-27+,32-28+/t33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1
InChIKeyBDCUMUFOMZZYCT-NDFCQHROSA-N
MW999.08 g/mol
LogP6.91
Rot. Bonds8

About 5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin

5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin (PubChem CID 11766496) has the molecular formula C52H62N4O16 and a molecular weight of 999.08 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin
PubChem CID11766496
Molecular FormulaC52H62N4O16
Molecular Weight999.08 g/mol
Exact Mass998.42
IUPAC Name5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1c1c2nc(c([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)c3ccc([nH]3)c([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)c3ccc([nH]3)c([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)c3nc1C=C3)C=C2
InChIInChI=1S/C52H62N4O16/c1-49(2)65-41-37(57-9)33(61-45(41)69-49)29-21-13-15-23(53-21)30(34-38(58-10)42-46(62-34)70-50(3,4)66-42)25-17-19-27(55-25)32(36-40(60-12)44-48(64-36)72-52(7,8)68-44)28-20-18-26(56-28)31(24-16-14-22(29)54-24)35-39(59-11)43-47(63-35)71-51(5,6)67-43/h13-20,33-48,53-54H,1-12H3/b29-21+,29-22+,30-23+,30-25+,31-24+,31-26+,32-27+,32-28+/t33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1
InChIKeyBDCUMUFOMZZYCT-NDFCQHROSA-N
XLogP6.91
TPSA205.04 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.08
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin with MolForge

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Related Compounds

(2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol
CID 101062988
5,10,15,20-tetrakis[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-21,22-dihydroporphyrin
CID 11766708
(1R)-1-[(4R,5R)-2,2-dimethyl-5-[10,15,20-tris[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-21,22-dihydroporphyrin-5-yl]-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 10328760
(1R)-1-[(4R,5R)-5-[15-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,20-bis[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-21,24-dihydroporphyrin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 10418571
(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(Z)-2-phenylethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250818
(3aR,5R,6S,6aR)-6-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250823
(8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene
CID 135417361
(3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 71604787
(3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 131036326
[(3aR,5R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 90136238
(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874878
(3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14754694

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin (CID 11766496) is 5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1c1c2nc(c([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)c3ccc([nH]3)c([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)c3ccc([nH]3)c([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)c3nc1C=C3)C=C2.
What is the InChIKey of 5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin?
The InChIKey is BDCUMUFOMZZYCT-NDFCQHROSA-N. The full InChI is InChI=1S/C52H62N4O16/c1-49(2)65-41-37(57-9)33(61-45(41)69-49)29-21-13-15-23(53-21)30(34-38(58-10)42-46(62-34)70-50(3,4)66-42)25-17-19-27(55-25)32(36-40(60-12)44-48(64-36)72-52(7,8)68-44)28-20-18-26(56-28)31(24-16-14-22(29)54-24)35-39(59-11)43-47(63-35)71-51(5,6)67-43/h13-20,33-48,53-54H,1-12H3/b29-21+,29-22+,30-23+,30-25+,31-24+,31-26+,32-27+,32-28+/t33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1.
What are the key properties of 5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin?
5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin has a molecular weight of 999.08 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-21,22-dihydroporphyrin is sourced from PubChem (CID 11766496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).