CID 68876636

C22H26BO6 — CID 68876636

IUPAC—
SMILESCC1(C)CC(O)c2cc(O[B]Oc3ccc4c(c3)C(O)CC(C)(C)O4)ccc2O1
InChIInChI=1S/C22H26BO6/c1-21(2)11-17(24)15-9-13(5-7-19(15)26-21)28-23-29-14-6-8-20-16(10-14)18(25)12-22(3,4)27-20/h5-10,17-18,24-25H,11-12H2,1-4H3
InChIKeyKYCHBTAKXSWGEE-UHFFFAOYSA-N
MW397.26 g/mol
LogP3.87
Rot. Bonds4

About CID 68876636

CID 68876636 (PubChem CID 68876636) has the molecular formula C22H26BO6 and a molecular weight of 397.26 g/mol.

Molecular Properties

Compound NameCID 68876636
PubChem CID68876636
Molecular FormulaC22H26BO6
Molecular Weight397.26 g/mol
Exact Mass397.18
IUPAC Name—
SMILESCC1(C)CC(O)c2cc(O[B]Oc3ccc4c(c3)C(O)CC(C)(C)O4)ccc2O1
InChIInChI=1S/C22H26BO6/c1-21(2)11-17(24)15-9-13(5-7-19(15)26-21)28-23-29-14-6-8-20-16(10-14)18(25)12-22(3,4)27-20/h5-10,17-18,24-25H,11-12H2,1-4H3
InChIKeyKYCHBTAKXSWGEE-UHFFFAOYSA-N
XLogP3.87
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 68876636 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

6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 11831848
(4R)-2,2-dimethyl-3,4-dihydrochromene-4,6-diol
CID 162926407
(4R)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 10888842
6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 14334290
6-methoxy-2-methyl-2-propan-2-yl-3,4-dihydrochromen-4-ol
CID 114715446
CID 68879023
CID 68879023
7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 62312344
7-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 65365060
(4S)-6-methoxy-2'-methylspiro[3,4-dihydrochromene-2,4'-thiolane]-4-ol
CID 104950800
6-methoxy-2-methyl-2-(2-methylpropyl)-3,4-dihydrochromen-4-ol
CID 114715296
2,2-dimethyl-7-(oxan-4-yloxy)-3,4-dihydrochromen-4-ol
CID 63936445
6-methoxy-2-(2-methoxyethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 114715309

Frequently Asked Questions

What is the IUPAC name of CID 68876636?
The IUPAC name of CID 68876636 (CID 68876636) is not available.
What is the SMILES notation for CID 68876636?
The canonical SMILES for CID 68876636 is CC1(C)CC(O)c2cc(O[B]Oc3ccc4c(c3)C(O)CC(C)(C)O4)ccc2O1.
What is the InChIKey of CID 68876636?
The InChIKey is KYCHBTAKXSWGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BO6/c1-21(2)11-17(24)15-9-13(5-7-19(15)26-21)28-23-29-14-6-8-20-16(10-14)18(25)12-22(3,4)27-20/h5-10,17-18,24-25H,11-12H2,1-4H3.
What are the key properties of CID 68876636?
CID 68876636 has a molecular weight of 397.26 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68876636 is sourced from PubChem (CID 68876636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).