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

C21H31BN2O11S2 — CID 71736145

IUPAC[(2R,7R)-2,6,6,10-tetramethyl-15,16-bis(sulfooxyamino)-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(NOS(=O)(=O)O)c(NOS(=O)(=O)O)cc21
InChIInChI=1S/C21H31BN2O11S2/c1-11-6-7-14-20(2,3)8-5-9-21(14,4)15-12-10-13(23-34-36(27,28)29)17(24-35-37(30,31)32)16(22(25)26)19(12)33-18(11)15/h10-11,14,23-26H,5-9H2,1-4H3,(H,27,28,29)(H,30,31,32)/t11?,14-,21-/m1/s1
InChIKeyKRVGLJBWQNQHEC-RFSUUAOQSA-N
MW562.43 g/mol
LogP2.39
Rot. Bonds7

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

[(2R,7R)-2,6,6,10-tetramethyl-15,16-bis(sulfooxyamino)-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid (PubChem CID 71736145) has the molecular formula C21H31BN2O11S2 and a molecular weight of 562.43 g/mol. Its IUPAC name is [(2R,7R)-2,6,6,10-tetramethyl-15,16-bis(sulfooxyamino)-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)-2,6,6,10-tetramethyl-15,16-bis(sulfooxyamino)-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid
PubChem CID71736145
Molecular FormulaC21H31BN2O11S2
Molecular Weight562.43 g/mol
Exact Mass562.15
IUPAC Name[(2R,7R)-2,6,6,10-tetramethyl-15,16-bis(sulfooxyamino)-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(NOS(=O)(=O)O)c(NOS(=O)(=O)O)cc21
InChIInChI=1S/C21H31BN2O11S2/c1-11-6-7-14-20(2,3)8-5-9-21(14,4)15-12-10-13(23-34-36(27,28)29)17(24-35-37(30,31)32)16(22(25)26)19(12)33-18(11)15/h10-11,14,23-26H,5-9H2,1-4H3,(H,27,28,29)(H,30,31,32)/t11?,14-,21-/m1/s1
InChIKeyKRVGLJBWQNQHEC-RFSUUAOQSA-N
XLogP2.39
TPSA204.86 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.43
LogP ≤ 52.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2R,7R)-2,6,6,10-tetramethyl-15,16-bis(sulfooxyamino)-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)-2,6,6,10-tetramethyl-15,16-bis(sulfooxyamino)-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)-2,6,6,10-tetramethyl-15,16-bis(sulfooxyamino)-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid (CID 71736145) is [(2R,7R)-2,6,6,10-tetramethyl-15,16-bis(sulfooxyamino)-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)-2,6,6,10-tetramethyl-15,16-bis(sulfooxyamino)-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)-2,6,6,10-tetramethyl-15,16-bis(sulfooxyamino)-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(NOS(=O)(=O)O)c(NOS(=O)(=O)O)cc21.
What is the InChIKey of [(2R,7R)-2,6,6,10-tetramethyl-15,16-bis(sulfooxyamino)-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid?
The InChIKey is KRVGLJBWQNQHEC-RFSUUAOQSA-N. The full InChI is InChI=1S/C21H31BN2O11S2/c1-11-6-7-14-20(2,3)8-5-9-21(14,4)15-12-10-13(23-34-36(27,28)29)17(24-35-37(30,31)32)16(22(25)26)19(12)33-18(11)15/h10-11,14,23-26H,5-9H2,1-4H3,(H,27,28,29)(H,30,31,32)/t11?,14-,21-/m1/s1.
What are the key properties of [(2R,7R)-2,6,6,10-tetramethyl-15,16-bis(sulfooxyamino)-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid?
[(2R,7R)-2,6,6,10-tetramethyl-15,16-bis(sulfooxyamino)-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 562.43 g/mol, XLogP of 2.39, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,7R)-2,6,6,10-tetramethyl-15,16-bis(sulfooxyamino)-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 71736145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).