[(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate

C49H53BrO7 — CID 53465128

IUPAC[(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Br)cc1)C(=O)O[C@@H]1CC[C@@]2(C)C3CC(C4=CCOC4=O)O[C@]3(C)CC[C@@H]2[C@]1(C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H53BrO7/c1-45(2,56-37-23-21-36(50)22-24-37)44(52)55-42-26-28-46(3)40(25-29-48(5)41(46)31-39(57-48)38-27-30-53-43(38)51)47(42,4)32-54-49(33-15-9-6-10-16-33,34-17-11-7-12-18-34)35-19-13-8-14-20-35/h6-24,27,39-42H,25-26,28-32H2,1-5H3/t39?,40-,41?,42+,46+,47-,48+/m0/s1
InChIKeyYNRDXEUDUHQBHA-QJRIUSFHSA-N
MW833.86 g/mol
LogP10.39
Rot. Bonds11

About [(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate

[(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate (PubChem CID 53465128) has the molecular formula C49H53BrO7 and a molecular weight of 833.86 g/mol. Its IUPAC name is [(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name[(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate
PubChem CID53465128
Molecular FormulaC49H53BrO7
Molecular Weight833.86 g/mol
Exact Mass832.30
IUPAC Name[(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Br)cc1)C(=O)O[C@@H]1CC[C@@]2(C)C3CC(C4=CCOC4=O)O[C@]3(C)CC[C@@H]2[C@]1(C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H53BrO7/c1-45(2,56-37-23-21-36(50)22-24-37)44(52)55-42-26-28-46(3)40(25-29-48(5)41(46)31-39(57-48)38-27-30-53-43(38)51)47(42,4)32-54-49(33-15-9-6-10-16-33,34-17-11-7-12-18-34)35-19-13-8-14-20-35/h6-24,27,39-42H,25-26,28-32H2,1-5H3/t39?,40-,41?,42+,46+,47-,48+/m0/s1
InChIKeyYNRDXEUDUHQBHA-QJRIUSFHSA-N
XLogP10.39
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.86
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate?
The IUPAC name of [(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate (CID 53465128) is [(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate.
What is the SMILES notation for [(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate?
The canonical SMILES for [(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(Br)cc1)C(=O)O[C@@H]1CC[C@@]2(C)C3CC(C4=CCOC4=O)O[C@]3(C)CC[C@@H]2[C@]1(C)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate?
The InChIKey is YNRDXEUDUHQBHA-QJRIUSFHSA-N. The full InChI is InChI=1S/C49H53BrO7/c1-45(2,56-37-23-21-36(50)22-24-37)44(52)55-42-26-28-46(3)40(25-29-48(5)41(46)31-39(57-48)38-27-30-53-43(38)51)47(42,4)32-54-49(33-15-9-6-10-16-33,34-17-11-7-12-18-34)35-19-13-8-14-20-35/h6-24,27,39-42H,25-26,28-32H2,1-5H3/t39?,40-,41?,42+,46+,47-,48+/m0/s1.
What are the key properties of [(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate?
[(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate has a molecular weight of 833.86 g/mol, XLogP of 10.39, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate is sourced from PubChem (CID 53465128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).