CID 68879023

C22H26BO4 — CID 68879023

IUPAC—
SMILESCC1(C)CCc2cc(O[B]Oc3ccc4c(c3)CCC(C)(C)O4)ccc2O1
InChIInChI=1S/C22H26BO4/c1-21(2)11-9-15-13-17(5-7-19(15)24-21)26-23-27-18-6-8-20-16(14-18)10-12-22(3,4)25-20/h5-8,13-14H,9-12H2,1-4H3
InChIKeyKAVLPIPRPDGULY-UHFFFAOYSA-N
MW365.26 g/mol
LogP4.89
Rot. Bonds4

About CID 68879023

CID 68879023 (PubChem CID 68879023) has the molecular formula C22H26BO4 and a molecular weight of 365.26 g/mol.

Molecular Properties

Compound NameCID 68879023
PubChem CID68879023
Molecular FormulaC22H26BO4
Molecular Weight365.26 g/mol
Exact Mass365.19
IUPAC Name—
SMILESCC1(C)CCc2cc(O[B]Oc3ccc4c(c3)CCC(C)(C)O4)ccc2O1
InChIInChI=1S/C22H26BO4/c1-21(2)11-9-15-13-17(5-7-19(15)24-21)26-23-27-18-6-8-20-16(14-18)10-12-22(3,4)25-20/h5-8,13-14H,9-12H2,1-4H3
InChIKeyKAVLPIPRPDGULY-UHFFFAOYSA-N
XLogP4.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 68879023?
The IUPAC name of CID 68879023 (CID 68879023) is not available.
What is the SMILES notation for CID 68879023?
The canonical SMILES for CID 68879023 is CC1(C)CCc2cc(O[B]Oc3ccc4c(c3)CCC(C)(C)O4)ccc2O1.
What is the InChIKey of CID 68879023?
The InChIKey is KAVLPIPRPDGULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BO4/c1-21(2)11-9-15-13-17(5-7-19(15)24-21)26-23-27-18-6-8-20-16(14-18)10-12-22(3,4)25-20/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of CID 68879023?
CID 68879023 has a molecular weight of 365.26 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68879023 is sourced from PubChem (CID 68879023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).