[(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate

C62H105BO8Si3 — CID 164675285

IUPAC[(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate
SMILESC/C=C\[C@H]1C(C)=C[C@@H]2[C@@H]([C@H]1[C@@H](OC(=O)/C=C/C(C)=C/C[C@@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](/C=C\C=C\B1OC(C)(C)C(C)(C)O1)O[Si](CC)(CC)CC)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)C(C)(C)C[C@@]2(C)O
InChIInChI=1S/C62H105BO8Si3/c1-23-32-50-46(9)43-51-56(59(14,15)44-62(51,20)65)55(50)57(48-36-38-49(39-37-48)67-72(21,22)58(11,12)13)66-54(64)41-35-45(8)34-40-53(69-74(27-5,28-6)29-7)47(10)52(68-73(24-2,25-3)26-4)33-30-31-42-63-70-60(16,17)61(18,19)71-63/h23,30-39,41-43,47,50-53,55-57,65H,24-29,40,44H2,1-22H3/b32-23-,33-30-,41-35+,42-31+,45-34+/t47-,50-,51+,52+,53+,55-,56-,57-,62+/m0/s1
InChIKeyNGEPSNQZSQMGAW-NUWVLJQOSA-N
MW1073.58 g/mol
LogP16.89
Rot. Bonds25

About [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate

[(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate (PubChem CID 164675285) has the molecular formula C62H105BO8Si3 and a molecular weight of 1073.58 g/mol. Its IUPAC name is [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate.

Molecular Properties

Compound Name[(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate
PubChem CID164675285
Molecular FormulaC62H105BO8Si3
Molecular Weight1073.58 g/mol
Exact Mass1072.72
IUPAC Name[(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate
SMILESC/C=C\[C@H]1C(C)=C[C@@H]2[C@@H]([C@H]1[C@@H](OC(=O)/C=C/C(C)=C/C[C@@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](/C=C\C=C\B1OC(C)(C)C(C)(C)O1)O[Si](CC)(CC)CC)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)C(C)(C)C[C@@]2(C)O
InChIInChI=1S/C62H105BO8Si3/c1-23-32-50-46(9)43-51-56(59(14,15)44-62(51,20)65)55(50)57(48-36-38-49(39-37-48)67-72(21,22)58(11,12)13)66-54(64)41-35-45(8)34-40-53(69-74(27-5,28-6)29-7)47(10)52(68-73(24-2,25-3)26-4)33-30-31-42-63-70-60(16,17)61(18,19)71-63/h23,30-39,41-43,47,50-53,55-57,65H,24-29,40,44H2,1-22H3/b32-23-,33-30-,41-35+,42-31+,45-34+/t47-,50-,51+,52+,53+,55-,56-,57-,62+/m0/s1
InChIKeyNGEPSNQZSQMGAW-NUWVLJQOSA-N
XLogP16.89
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.58
LogP ≤ 516.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate?
The IUPAC name of [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate (CID 164675285) is [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate.
What is the SMILES notation for [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate?
The canonical SMILES for [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate is C/C=C\[C@H]1C(C)=C[C@@H]2[C@@H]([C@H]1[C@@H](OC(=O)/C=C/C(C)=C/C[C@@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](/C=C\C=C\B1OC(C)(C)C(C)(C)O1)O[Si](CC)(CC)CC)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)C(C)(C)C[C@@]2(C)O.
What is the InChIKey of [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate?
The InChIKey is NGEPSNQZSQMGAW-NUWVLJQOSA-N. The full InChI is InChI=1S/C62H105BO8Si3/c1-23-32-50-46(9)43-51-56(59(14,15)44-62(51,20)65)55(50)57(48-36-38-49(39-37-48)67-72(21,22)58(11,12)13)66-54(64)41-35-45(8)34-40-53(69-74(27-5,28-6)29-7)47(10)52(68-73(24-2,25-3)26-4)33-30-31-42-63-70-60(16,17)61(18,19)71-63/h23,30-39,41-43,47,50-53,55-57,65H,24-29,40,44H2,1-22H3/b32-23-,33-30-,41-35+,42-31+,45-34+/t47-,50-,51+,52+,53+,55-,56-,57-,62+/m0/s1.
What are the key properties of [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate?
[(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate has a molecular weight of 1073.58 g/mol, XLogP of 16.89, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate is sourced from PubChem (CID 164675285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).