(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane

C60H82B2BrClN2O8 — CID 158198124

IUPAC(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
SMILESCB1OC(C)(C)C(C)(C)O1.C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)[C@H]12.Cc1ccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1.Clc1cccc(Br)c1
InChIInChI=1S/C26H36BNO4.C21H27NO2.C7H15BO2.C6H4BrCl/c1-16-23-21(20-9-7-6-8-17(20)14-22(23)24(29)30-16)13-12-19-11-10-18(15-28-19)27-31-25(2,3)26(4,5)32-27;1-13-7-8-16(22-12-13)9-10-18-17-6-4-3-5-15(17)11-19-20(18)14(2)24-21(19)23;1-6(2)7(3,4)10-8(5)9-6;7-5-2-1-3-6(8)4-5/h10-13,15-17,20-23H,6-9,14H2,1-5H3;7-10,12,14-15,17-20H,3-6,11H2,1-2H3;1-5H3;1-4H/b13-12+;10-9+;;/t16-,17+,20-,21+,22-,23+;14-,15+,17-,18+,19-,20+;;/m11../s1
InChIKeyGAPAYPSGSLOATC-NRRYIXKTSA-N
MW1096.30 g/mol
LogP13.62
Rot. Bonds5

About (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane

(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane (PubChem CID 158198124) has the molecular formula C60H82B2BrClN2O8 and a molecular weight of 1096.30 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
PubChem CID158198124
Molecular FormulaC60H82B2BrClN2O8
Molecular Weight1096.30 g/mol
Exact Mass1094.51
IUPAC Name(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
SMILESCB1OC(C)(C)C(C)(C)O1.C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)[C@H]12.Cc1ccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1.Clc1cccc(Br)c1
InChIInChI=1S/C26H36BNO4.C21H27NO2.C7H15BO2.C6H4BrCl/c1-16-23-21(20-9-7-6-8-17(20)14-22(23)24(29)30-16)13-12-19-11-10-18(15-28-19)27-31-25(2,3)26(4,5)32-27;1-13-7-8-16(22-12-13)9-10-18-17-6-4-3-5-15(17)11-19-20(18)14(2)24-21(19)23;1-6(2)7(3,4)10-8(5)9-6;7-5-2-1-3-6(8)4-5/h10-13,15-17,20-23H,6-9,14H2,1-5H3;7-10,12,14-15,17-20H,3-6,11H2,1-2H3;1-5H3;1-4H/b13-12+;10-9+;;/t16-,17+,20-,21+,22-,23+;14-,15+,17-,18+,19-,20+;;/m11../s1
InChIKeyGAPAYPSGSLOATC-NRRYIXKTSA-N
XLogP13.62
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.30
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
The IUPAC name of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane (CID 158198124) is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane.
What is the SMILES notation for (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
The canonical SMILES for (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane is CB1OC(C)(C)C(C)(C)O1.C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)[C@H]12.Cc1ccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1.Clc1cccc(Br)c1.
What is the InChIKey of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
The InChIKey is GAPAYPSGSLOATC-NRRYIXKTSA-N. The full InChI is InChI=1S/C26H36BNO4.C21H27NO2.C7H15BO2.C6H4BrCl/c1-16-23-21(20-9-7-6-8-17(20)14-22(23)24(29)30-16)13-12-19-11-10-18(15-28-19)27-31-25(2,3)26(4,5)32-27;1-13-7-8-16(22-12-13)9-10-18-17-6-4-3-5-15(17)11-19-20(18)14(2)24-21(19)23;1-6(2)7(3,4)10-8(5)9-6;7-5-2-1-3-6(8)4-5/h10-13,15-17,20-23H,6-9,14H2,1-5H3;7-10,12,14-15,17-20H,3-6,11H2,1-2H3;1-5H3;1-4H/b13-12+;10-9+;;/t16-,17+,20-,21+,22-,23+;14-,15+,17-,18+,19-,20+;;/m11../s1.
What are the key properties of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane has a molecular weight of 1096.30 g/mol, XLogP of 13.62, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158198124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).