[5-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol

C37H42BNO5Si — CID 23746560

IUPAC[5-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
SMILESC=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1=CCB(O)OC1CC/C(=C/c1ccc(CO)o1)c1ccccn1
InChIInChI=1S/C37H42BNO5Si/c1-28(27-42-45(37(2,3)4,32-13-7-5-8-14-32)33-15-9-6-10-16-33)34-22-23-38(41)44-36(34)21-18-29(35-17-11-12-24-39-35)25-30-19-20-31(26-40)43-30/h5-17,19-20,22,24-25,36,40-41H,1,18,21,23,26-27H2,2-4H3/b29-25-
InChIKeyISYDEIAJOQGECT-GNVQSUKOSA-N
MW619.64 g/mol
LogP6.43
Rot. Bonds12

About [5-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol

[5-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol (PubChem CID 23746560) has the molecular formula C37H42BNO5Si and a molecular weight of 619.64 g/mol. Its IUPAC name is [5-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol.

Molecular Properties

Compound Name[5-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
PubChem CID23746560
Molecular FormulaC37H42BNO5Si
Molecular Weight619.64 g/mol
Exact Mass619.29
IUPAC Name[5-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
SMILESC=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1=CCB(O)OC1CC/C(=C/c1ccc(CO)o1)c1ccccn1
InChIInChI=1S/C37H42BNO5Si/c1-28(27-42-45(37(2,3)4,32-13-7-5-8-14-32)33-15-9-6-10-16-33)34-22-23-38(41)44-36(34)21-18-29(35-17-11-12-24-39-35)25-30-19-20-31(26-40)43-30/h5-17,19-20,22,24-25,36,40-41H,1,18,21,23,26-27H2,2-4H3/b29-25-
InChIKeyISYDEIAJOQGECT-GNVQSUKOSA-N
XLogP6.43
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol?
The IUPAC name of [5-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol (CID 23746560) is [5-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol.
What is the SMILES notation for [5-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol?
The canonical SMILES for [5-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol is C=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1=CCB(O)OC1CC/C(=C/c1ccc(CO)o1)c1ccccn1.
What is the InChIKey of [5-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol?
The InChIKey is ISYDEIAJOQGECT-GNVQSUKOSA-N. The full InChI is InChI=1S/C37H42BNO5Si/c1-28(27-42-45(37(2,3)4,32-13-7-5-8-14-32)33-15-9-6-10-16-33)34-22-23-38(41)44-36(34)21-18-29(35-17-11-12-24-39-35)25-30-19-20-31(26-40)43-30/h5-17,19-20,22,24-25,36,40-41H,1,18,21,23,26-27H2,2-4H3/b29-25-.
What are the key properties of [5-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol?
[5-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol has a molecular weight of 619.64 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol is sourced from PubChem (CID 23746560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).