[(2R,7R)-15,16-dimethoxy-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

C23H33BO5 — CID 71735979

IUPAC[(2R,7R)-15,16-dimethoxy-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
SMILESCOc1cc2c3c(oc2c(B(O)O)c1OC)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C
InChIInChI=1S/C23H33BO5/c1-13-8-9-16-22(2,3)10-7-11-23(16,4)17-14-12-15(27-5)21(28-6)18(24(25)26)20(14)29-19(13)17/h12-13,16,25-26H,7-11H2,1-6H3/t13?,16-,23-/m1/s1
InChIKeyJMQAJBRYXAKJLZ-QSJXFOTGSA-N
MW400.32 g/mol
LogP4.11
Rot. Bonds3

About [(2R,7R)-15,16-dimethoxy-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-dimethoxy-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 71735979) has the molecular formula C23H33BO5 and a molecular weight of 400.32 g/mol. Its IUPAC name is [(2R,7R)-15,16-dimethoxy-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-dimethoxy-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 CID71735979
Molecular FormulaC23H33BO5
Molecular Weight400.32 g/mol
Exact Mass400.24
IUPAC Name[(2R,7R)-15,16-dimethoxy-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
SMILESCOc1cc2c3c(oc2c(B(O)O)c1OC)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C
InChIInChI=1S/C23H33BO5/c1-13-8-9-16-22(2,3)10-7-11-23(16,4)17-14-12-15(27-5)21(28-6)18(24(25)26)20(14)29-19(13)17/h12-13,16,25-26H,7-11H2,1-6H3/t13?,16-,23-/m1/s1
InChIKeyJMQAJBRYXAKJLZ-QSJXFOTGSA-N
XLogP4.11
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,7R)-15,16-dimethoxy-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-dimethoxy-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-dimethoxy-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 71735979) is [(2R,7R)-15,16-dimethoxy-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-dimethoxy-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-dimethoxy-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 COc1cc2c3c(oc2c(B(O)O)c1OC)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C.
What is the InChIKey of [(2R,7R)-15,16-dimethoxy-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 JMQAJBRYXAKJLZ-QSJXFOTGSA-N. The full InChI is InChI=1S/C23H33BO5/c1-13-8-9-16-22(2,3)10-7-11-23(16,4)17-14-12-15(27-5)21(28-6)18(24(25)26)20(14)29-19(13)17/h12-13,16,25-26H,7-11H2,1-6H3/t13?,16-,23-/m1/s1.
What are the key properties of [(2R,7R)-15,16-dimethoxy-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-dimethoxy-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 400.32 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,7R)-15,16-dimethoxy-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 71735979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).