[10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid

C22H32BNO5 — CID 78164532

IUPAC[10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid
SMILESCN(C)C1CCC2C(C)(C)CCCC2(C)c2c1oc1c(B(O)O)c(O)c(O)cc21
InChIInChI=1S/C22H32BNO5/c1-21(2)9-6-10-22(3)15(21)8-7-13(24(4)5)20-16(22)12-11-14(25)18(26)17(23(27)28)19(12)29-20/h11,13,15,25-28H,6-10H2,1-5H3
InChIKeyRTEFHGRGCDTMHT-UHFFFAOYSA-N
MW401.31 g/mol
LogP3.00
Rot. Bonds2

About [10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid

[10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid (PubChem CID 78164532) has the molecular formula C22H32BNO5 and a molecular weight of 401.31 g/mol. Its IUPAC name is [10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid.

Molecular Properties

Compound Name[10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid
PubChem CID78164532
Molecular FormulaC22H32BNO5
Molecular Weight401.31 g/mol
Exact Mass401.24
IUPAC Name[10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid
SMILESCN(C)C1CCC2C(C)(C)CCCC2(C)c2c1oc1c(B(O)O)c(O)c(O)cc21
InChIInChI=1S/C22H32BNO5/c1-21(2)9-6-10-22(3)15(21)8-7-13(24(4)5)20-16(22)12-11-14(25)18(26)17(23(27)28)19(12)29-20/h11,13,15,25-28H,6-10H2,1-5H3
InChIKeyRTEFHGRGCDTMHT-UHFFFAOYSA-N
XLogP3.00
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid?
The IUPAC name of [10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid (CID 78164532) is [10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-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 [10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid?
The canonical SMILES for [10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid is CN(C)C1CCC2C(C)(C)CCCC2(C)c2c1oc1c(B(O)O)c(O)c(O)cc21.
What is the InChIKey of [10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid?
The InChIKey is RTEFHGRGCDTMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BNO5/c1-21(2)9-6-10-22(3)15(21)8-7-13(24(4)5)20-16(22)12-11-14(25)18(26)17(23(27)28)19(12)29-20/h11,13,15,25-28H,6-10H2,1-5H3.
What are the key properties of [10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid?
[10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-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 401.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(dimethylamino)-15,16-dihydroxy-2,6,6-trimethyl-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 78164532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).