CID 143166809

C26H22BO5 — CID 143166809

IUPAC—
SMILES[B]=Cc1cc(OC)c2c(c1)OC1(c3ccc(OC)cc3)C(c3ccccc3)CC(=O)[C@@]21O
InChIInChI=1S/C26H22BO5/c1-30-19-10-8-18(9-11-19)26-20(17-6-4-3-5-7-17)14-23(28)25(26,29)24-21(31-2)12-16(15-27)13-22(24)32-26/h3-13,15,20,29H,14H2,1-2H3/t20?,25-,26?/m1/s1
InChIKeyRGLMLEBMOCXIOM-XXBILOIISA-N
MW425.27 g/mol
LogP3.25
Rot. Bonds5

About CID 143166809

CID 143166809 (PubChem CID 143166809) has the molecular formula C26H22BO5 and a molecular weight of 425.27 g/mol.

Molecular Properties

Compound NameCID 143166809
PubChem CID143166809
Molecular FormulaC26H22BO5
Molecular Weight425.27 g/mol
Exact Mass425.16
IUPAC Name—
SMILES[B]=Cc1cc(OC)c2c(c1)OC1(c3ccc(OC)cc3)C(c3ccccc3)CC(=O)[C@@]21O
InChIInChI=1S/C26H22BO5/c1-30-19-10-8-18(9-11-19)26-20(17-6-4-3-5-7-17)14-23(28)25(26,29)24-21(31-2)12-16(15-27)13-22(24)32-26/h3-13,15,20,29H,14H2,1-2H3/t20?,25-,26?/m1/s1
InChIKeyRGLMLEBMOCXIOM-XXBILOIISA-N
XLogP3.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
CID 78093777
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid
CID 170732891
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide
CID 170732881
(3aR,8bR)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
CID 14238110
1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
CID 118627116
[8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
CID 72817575
(3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one
CID 101477361
(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-5-methyl-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
CID 146482961
(1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one
CID 102128874
3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
CID 69000684
(1R,2R,3aR)-2-amino-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 167066135
(1S,3R,3aS,8bR)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 45488782

Frequently Asked Questions

What is the IUPAC name of CID 143166809?
The IUPAC name of CID 143166809 (CID 143166809) is not available.
What is the SMILES notation for CID 143166809?
The canonical SMILES for CID 143166809 is [B]=Cc1cc(OC)c2c(c1)OC1(c3ccc(OC)cc3)C(c3ccccc3)CC(=O)[C@@]21O.
What is the InChIKey of CID 143166809?
The InChIKey is RGLMLEBMOCXIOM-XXBILOIISA-N. The full InChI is InChI=1S/C26H22BO5/c1-30-19-10-8-18(9-11-19)26-20(17-6-4-3-5-7-17)14-23(28)25(26,29)24-21(31-2)12-16(15-27)13-22(24)32-26/h3-13,15,20,29H,14H2,1-2H3/t20?,25-,26?/m1/s1.
What are the key properties of CID 143166809?
CID 143166809 has a molecular weight of 425.27 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143166809 is sourced from PubChem (CID 143166809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).