[5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol

C38H43BO7SSi — CID 23833667

IUPAC[5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol
SMILESCC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccc3)OB(O)C[C@@H]2S(=O)(=O)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H43BO7SSi/c1-38(2,3)48(33-15-9-5-10-16-33,34-17-11-6-12-18-34)44-26-30-27-47(42,43)36-24-39(41)46-35(37(30)36)22-19-29(28-13-7-4-8-14-28)23-31-20-21-32(25-40)45-31/h4-18,20-21,23,35-36,40-41H,19,22,24-27H2,1-3H3/b29-23-/t35-,36+/m1/s1
InChIKeyKIZGQMHDKVMLQY-SKBCWIAYSA-N
MW682.72 g/mol
LogP5.64
Rot. Bonds11

About [5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol

[5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol (PubChem CID 23833667) has the molecular formula C38H43BO7SSi and a molecular weight of 682.72 g/mol. Its IUPAC name is [5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol.

Molecular Properties

Compound Name[5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol
PubChem CID23833667
Molecular FormulaC38H43BO7SSi
Molecular Weight682.72 g/mol
Exact Mass682.26
IUPAC Name[5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol
SMILESCC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccc3)OB(O)C[C@@H]2S(=O)(=O)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H43BO7SSi/c1-38(2,3)48(33-15-9-5-10-16-33,34-17-11-6-12-18-34)44-26-30-27-47(42,43)36-24-39(41)46-35(37(30)36)22-19-29(28-13-7-4-8-14-28)23-31-20-21-32(25-40)45-31/h4-18,20-21,23,35-36,40-41H,19,22,24-27H2,1-3H3/b29-23-/t35-,36+/m1/s1
InChIKeyKIZGQMHDKVMLQY-SKBCWIAYSA-N
XLogP5.64
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.72
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol with MolForge

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Related Compounds

[5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
CID 23775783
(4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-cyclohexyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23890018
[5-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]furan-2-yl]methanol
CID 23862059
4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol
CID 23889855
(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834475
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833882
2-[(Z)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]phenol
CID 23804854
4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2,6-dimethylphenol
CID 23862063
4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol
CID 23746702
4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol
CID 23804867
[5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
CID 23746698
4-[(E)-4-[(4R,7aS)-6-hydroxy-3-(methoxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]naphthalen-1-ol
CID 23973857

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol?
The IUPAC name of [5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol (CID 23833667) is [5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol.
What is the SMILES notation for [5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol?
The canonical SMILES for [5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol is CC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccc3)OB(O)C[C@@H]2S(=O)(=O)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol?
The InChIKey is KIZGQMHDKVMLQY-SKBCWIAYSA-N. The full InChI is InChI=1S/C38H43BO7SSi/c1-38(2,3)48(33-15-9-5-10-16-33,34-17-11-6-12-18-34)44-26-30-27-47(42,43)36-24-39(41)46-35(37(30)36)22-19-29(28-13-7-4-8-14-28)23-31-20-21-32(25-40)45-31/h4-18,20-21,23,35-36,40-41H,19,22,24-27H2,1-3H3/b29-23-/t35-,36+/m1/s1.
What are the key properties of [5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol?
[5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol has a molecular weight of 682.72 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol is sourced from PubChem (CID 23833667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).