[(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid

C22H31BO4 — CID 71736473

IUPAC[(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid
SMILESCC1CC[C@@H]2C(C)(C)CCC[C@@]2(C)C2=C1Cc1c2cc(O)c(O)c1B(O)O
InChIInChI=1S/C22H31BO4/c1-12-6-7-17-21(2,3)8-5-9-22(17,4)18-13(12)10-15-14(18)11-16(24)20(25)19(15)23(26)27/h11-12,17,24-27H,5-10H2,1-4H3/t12?,17-,22-/m1/s1
InChIKeyZKQKEEMGKODOGO-OJNPPMJPSA-N
MW370.30 g/mol
LogP3.35
Rot. Bonds1

About [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid

[(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid (PubChem CID 71736473) has the molecular formula C22H31BO4 and a molecular weight of 370.30 g/mol. Its IUPAC name is [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid.

Molecular Properties

Compound Name[(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid
PubChem CID71736473
Molecular FormulaC22H31BO4
Molecular Weight370.30 g/mol
Exact Mass370.23
IUPAC Name[(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid
SMILESCC1CC[C@@H]2C(C)(C)CCC[C@@]2(C)C2=C1Cc1c2cc(O)c(O)c1B(O)O
InChIInChI=1S/C22H31BO4/c1-12-6-7-17-21(2,3)8-5-9-22(17,4)18-13(12)10-15-14(18)11-16(24)20(25)19(15)23(26)27/h11-12,17,24-27H,5-10H2,1-4H3/t12?,17-,22-/m1/s1
InChIKeyZKQKEEMGKODOGO-OJNPPMJPSA-N
XLogP3.35
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid with MolForge

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Related Compounds

[(2R,7R)-15,16-dihydroxy-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;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid)
CID 159143007
[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
[(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
[(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
[(2R,7R)-15,16-diacetyloxy-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 71736477
(13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid
CID 78164333
[(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid
CID 71736625
[(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
[6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate
CID 162883733
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671
(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol
CID 11347494
(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol
CID 11075693

Frequently Asked Questions

What is the IUPAC name of [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid?
The IUPAC name of [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid (CID 71736473) is [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid.
What is the SMILES notation for [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid?
The canonical SMILES for [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid is CC1CC[C@@H]2C(C)(C)CCC[C@@]2(C)C2=C1Cc1c2cc(O)c(O)c1B(O)O.
What is the InChIKey of [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid?
The InChIKey is ZKQKEEMGKODOGO-OJNPPMJPSA-N. The full InChI is InChI=1S/C22H31BO4/c1-12-6-7-17-21(2,3)8-5-9-22(17,4)18-13(12)10-15-14(18)11-16(24)20(25)19(15)23(26)27/h11-12,17,24-27H,5-10H2,1-4H3/t12?,17-,22-/m1/s1.
What are the key properties of [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid?
[(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid has a molecular weight of 370.30 g/mol, XLogP of 3.35, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid is sourced from PubChem (CID 71736473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).