[5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol

C23H27BO4 — CID 23973784

IUPAC[5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol
SMILESC=C(CC)C1=CCB(O)OC1CC/C(=C/c1ccc(CO)o1)c1ccccc1
InChIInChI=1S/C23H27BO4/c1-3-17(2)22-13-14-24(26)28-23(22)12-9-19(18-7-5-4-6-8-18)15-20-10-11-21(16-25)27-20/h4-8,10-11,13,15,23,25-26H,2-3,9,12,14,16H2,1H3/b19-15-
InChIKeyZVUNYCHVBXEZGQ-CYVLTUHYSA-N
MW378.28 g/mol
LogP4.86
Rot. Bonds8

About [5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol

[5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol (PubChem CID 23973784) has the molecular formula C23H27BO4 and a molecular weight of 378.28 g/mol. Its IUPAC name is [5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol.

Molecular Properties

Compound Name[5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol
PubChem CID23973784
Molecular FormulaC23H27BO4
Molecular Weight378.28 g/mol
Exact Mass378.20
IUPAC Name[5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol
SMILESC=C(CC)C1=CCB(O)OC1CC/C(=C/c1ccc(CO)o1)c1ccccc1
InChIInChI=1S/C23H27BO4/c1-3-17(2)22-13-14-24(26)28-23(22)12-9-19(18-7-5-4-6-8-18)15-20-10-11-21(16-25)27-20/h4-8,10-11,13,15,23,25-26H,2-3,9,12,14,16H2,1H3/b19-15-
InChIKeyZVUNYCHVBXEZGQ-CYVLTUHYSA-N
XLogP4.86
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 54.86
H-Bond Donors ≤ 52
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 [5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol?
The IUPAC name of [5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol (CID 23973784) is [5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol.
What is the SMILES notation for [5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol?
The canonical SMILES for [5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol is C=C(CC)C1=CCB(O)OC1CC/C(=C/c1ccc(CO)o1)c1ccccc1.
What is the InChIKey of [5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol?
The InChIKey is ZVUNYCHVBXEZGQ-CYVLTUHYSA-N. The full InChI is InChI=1S/C23H27BO4/c1-3-17(2)22-13-14-24(26)28-23(22)12-9-19(18-7-5-4-6-8-18)15-20-10-11-21(16-25)27-20/h4-8,10-11,13,15,23,25-26H,2-3,9,12,14,16H2,1H3/b19-15-.
What are the key properties of [5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol?
[5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol has a molecular weight of 378.28 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol is sourced from PubChem (CID 23973784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).