[(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid

C21H27BCl2O3 — CID 71736310

IUPAC[(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid
SMILESCC1CC[C@@H]2C(C)(C)CCC[C@@]2(C)c2c1oc1c(B(O)O)c(Cl)c(Cl)cc21
InChIInChI=1S/C21H27BCl2O3/c1-11-6-7-14-20(2,3)8-5-9-21(14,4)15-12-10-13(23)17(24)16(22(25)26)19(12)27-18(11)15/h10-11,14,25-26H,5-9H2,1-4H3/t11?,14-,21-/m1/s1
InChIKeyUOGBBRDJCPXDIP-RFSUUAOQSA-N
MW409.16 g/mol
LogP5.40
Rot. Bonds1

About [(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid

[(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid (PubChem CID 71736310) has the molecular formula C21H27BCl2O3 and a molecular weight of 409.16 g/mol. Its IUPAC name is [(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid.

Molecular Properties

Compound Name[(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid
PubChem CID71736310
Molecular FormulaC21H27BCl2O3
Molecular Weight409.16 g/mol
Exact Mass408.14
IUPAC Name[(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid
SMILESCC1CC[C@@H]2C(C)(C)CCC[C@@]2(C)c2c1oc1c(B(O)O)c(Cl)c(Cl)cc21
InChIInChI=1S/C21H27BCl2O3/c1-11-6-7-14-20(2,3)8-5-9-21(14,4)15-12-10-13(23)17(24)16(22(25)26)19(12)27-18(11)15/h10-11,14,25-26H,5-9H2,1-4H3/t11?,14-,21-/m1/s1
InChIKeyUOGBBRDJCPXDIP-RFSUUAOQSA-N
XLogP5.40
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.16
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid?
The IUPAC name of [(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid (CID 71736310) is [(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid.
What is the SMILES notation for [(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid?
The canonical SMILES for [(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid is CC1CC[C@@H]2C(C)(C)CCC[C@@]2(C)c2c1oc1c(B(O)O)c(Cl)c(Cl)cc21.
What is the InChIKey of [(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid?
The InChIKey is UOGBBRDJCPXDIP-RFSUUAOQSA-N. The full InChI is InChI=1S/C21H27BCl2O3/c1-11-6-7-14-20(2,3)8-5-9-21(14,4)15-12-10-13(23)17(24)16(22(25)26)19(12)27-18(11)15/h10-11,14,25-26H,5-9H2,1-4H3/t11?,14-,21-/m1/s1.
What are the key properties of [(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid?
[(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid has a molecular weight of 409.16 g/mol, XLogP of 5.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid is sourced from PubChem (CID 71736310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).