tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate

C85H117BrO10 — CID 159642134

IUPACtris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cc3c(cc2CBr)C(C)(C)C2OC(C)(C)O[C@H]2C3(C)C)cc1.Cc1cc2c(cc1C)C(C)(C)[C@@H]1OC(C)(C)OC1C2(C)C.Cc1cc2c(cc1C)C(C)(C)[C@@H]1OC(C)(C)OC1C2(C)C.Cc1cc2c(cc1C)C(C)(C)[C@@H]1OC(C)(C)OC1C2(C)C
InChIInChI=1S/C28H33BrO4.3C19H28O2/c1-26(2)21-14-19(13-10-17-8-11-18(12-9-17)25(30)31-7)20(16-29)15-22(21)27(3,4)24-23(26)32-28(5,6)33-24;3*1-11-9-13-14(10-12(11)2)18(5,6)16-15(17(13,3)4)20-19(7,8)21-16/h8-15,23-24H,16H2,1-7H3;3*9-10,15-16H,1-8H3/b13-10+;;;/t23-,24?;3*15-,16?/m1111/s1
InChIKeyMQMKWCXNZXBAML-JVKWFUQISA-N
MW1378.76 g/mol
LogP19.80
Rot. Bonds4

About tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate

tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate (PubChem CID 159642134) has the molecular formula C85H117BrO10 and a molecular weight of 1378.76 g/mol. Its IUPAC name is tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate.

Molecular Properties

Compound Nametris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate
PubChem CID159642134
Molecular FormulaC85H117BrO10
Molecular Weight1378.76 g/mol
Exact Mass1376.78
IUPAC Nametris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cc3c(cc2CBr)C(C)(C)C2OC(C)(C)O[C@H]2C3(C)C)cc1.Cc1cc2c(cc1C)C(C)(C)[C@@H]1OC(C)(C)OC1C2(C)C.Cc1cc2c(cc1C)C(C)(C)[C@@H]1OC(C)(C)OC1C2(C)C.Cc1cc2c(cc1C)C(C)(C)[C@@H]1OC(C)(C)OC1C2(C)C
InChIInChI=1S/C28H33BrO4.3C19H28O2/c1-26(2)21-14-19(13-10-17-8-11-18(12-9-17)25(30)31-7)20(16-29)15-22(21)27(3,4)24-23(26)32-28(5,6)33-24;3*1-11-9-13-14(10-12(11)2)18(5,6)16-15(17(13,3)4)20-19(7,8)21-16/h8-15,23-24H,16H2,1-7H3;3*9-10,15-16H,1-8H3/b13-10+;;;/t23-,24?;3*15-,16?/m1111/s1
InChIKeyMQMKWCXNZXBAML-JVKWFUQISA-N
XLogP19.80
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001378.76
LogP ≤ 519.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate with MolForge

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Related Compounds

ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
CID 23498913
methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
CID 74058441
methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
CID 74058453
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 135273845
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 69040550
methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
CID 23498894
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate
CID 5468975
methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
ethyl 4-[(E)-2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
CID 23518603
ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
CID 69136065

Frequently Asked Questions

What is the IUPAC name of tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate?
The IUPAC name of tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate (CID 159642134) is tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate.
What is the SMILES notation for tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate?
The canonical SMILES for tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2cc3c(cc2CBr)C(C)(C)C2OC(C)(C)O[C@H]2C3(C)C)cc1.Cc1cc2c(cc1C)C(C)(C)[C@@H]1OC(C)(C)OC1C2(C)C.Cc1cc2c(cc1C)C(C)(C)[C@@H]1OC(C)(C)OC1C2(C)C.Cc1cc2c(cc1C)C(C)(C)[C@@H]1OC(C)(C)OC1C2(C)C.
What is the InChIKey of tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate?
The InChIKey is MQMKWCXNZXBAML-JVKWFUQISA-N. The full InChI is InChI=1S/C28H33BrO4.3C19H28O2/c1-26(2)21-14-19(13-10-17-8-11-18(12-9-17)25(30)31-7)20(16-29)15-22(21)27(3,4)24-23(26)32-28(5,6)33-24;3*1-11-9-13-14(10-12(11)2)18(5,6)16-15(17(13,3)4)20-19(7,8)21-16/h8-15,23-24H,16H2,1-7H3;3*9-10,15-16H,1-8H3/b13-10+;;;/t23-,24?;3*15-,16?/m1111/s1.
What are the key properties of tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate?
tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate has a molecular weight of 1378.76 g/mol, XLogP of 19.80, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate is sourced from PubChem (CID 159642134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).