[(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate

C40H27BO6 — CID 15981790

IUPAC[(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H]2OB(c3ccccc3)O[C@@H]2c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H27BO6/c42-39(26-11-4-1-5-12-26)44-35-31-23-28-20-19-24-15-10-16-25-21-22-30(33(28)32(24)25)34(31)36-38(47-41(46-36)29-17-8-3-9-18-29)37(35)45-40(43)27-13-6-2-7-14-27/h1-23,35-38H/t35-,36-,37+,38-/m1/s1
InChIKeyQFBLZSQQCVHILQ-UXWDSZNOSA-N
MW614.46 g/mol
LogP7.57
Rot. Bonds5

About [(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate

[(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate (PubChem CID 15981790) has the molecular formula C40H27BO6 and a molecular weight of 614.46 g/mol. Its IUPAC name is [(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate.

Molecular Properties

Compound Name[(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate
PubChem CID15981790
Molecular FormulaC40H27BO6
Molecular Weight614.46 g/mol
Exact Mass614.19
IUPAC Name[(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H]2OB(c3ccccc3)O[C@@H]2c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H27BO6/c42-39(26-11-4-1-5-12-26)44-35-31-23-28-20-19-24-15-10-16-25-21-22-30(33(28)32(24)25)34(31)36-38(47-41(46-36)29-17-8-3-9-18-29)37(35)45-40(43)27-13-6-2-7-14-27/h1-23,35-38H/t35-,36-,37+,38-/m1/s1
InChIKeyQFBLZSQQCVHILQ-UXWDSZNOSA-N
XLogP7.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.46
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate
CID 174180085
[(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate
CID 10791916
(14-benzoyloxy-15-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate
CID 174180771
(16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate
CID 174182960
(2-aminopyren-1-yl)-phenylmethanone
CID 154364824
(2-oxo-2-pyren-1-ylethyl) benzoate
CID 102263605
6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-3,4-diol
CID 21123025
[(1R,8S)-16-benzoyloxy-3,10-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170674422
[5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate
CID 101107662
(2,3-dibenzoylpyren-1-yl)-phenylmethanone
CID 87274326
[(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate
CID 102385309
[(1R,8S)-16-benzoyloxy-3,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] benzoate
CID 170673852

Frequently Asked Questions

What is the IUPAC name of [(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate?
The IUPAC name of [(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate (CID 15981790) is [(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate.
What is the SMILES notation for [(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate?
The canonical SMILES for [(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate is O=C(O[C@@H]1[C@@H]2OB(c3ccccc3)O[C@@H]2c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate?
The InChIKey is QFBLZSQQCVHILQ-UXWDSZNOSA-N. The full InChI is InChI=1S/C40H27BO6/c42-39(26-11-4-1-5-12-26)44-35-31-23-28-20-19-24-15-10-16-25-21-22-30(33(28)32(24)25)34(31)36-38(47-41(46-36)29-17-8-3-9-18-29)37(35)45-40(43)27-13-6-2-7-14-27/h1-23,35-38H/t35-,36-,37+,38-/m1/s1.
What are the key properties of [(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate?
[(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate has a molecular weight of 614.46 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate is sourced from PubChem (CID 15981790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).