[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

C19H27BO6S — CID 23862059

IUPAC[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
SMILESCCC/C(=C\c1ccc(CO)o1)CC[C@H]1OB(O)C[C@H]2C1=C(C)CS2(=O)=O
InChIInChI=1S/C19H27BO6S/c1-3-4-14(9-15-6-7-16(11-21)25-15)5-8-17-19-13(2)12-27(23,24)18(19)10-20(22)26-17/h6-7,9,17-18,21-22H,3-5,8,10-12H2,1-2H3/b14-9+/t17-,18+/m1/s1
InChIKeyNVSGIKVMXATITI-OZNDBLHSSA-N
MW394.30 g/mol
LogP2.73
Rot. Bonds7

About [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

[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 (PubChem CID 23862059) has the molecular formula C19H27BO6S and a molecular weight of 394.30 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23862059
Molecular FormulaC19H27BO6S
Molecular Weight394.30 g/mol
Exact Mass394.16
IUPAC Name[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
SMILESCCC/C(=C\c1ccc(CO)o1)CC[C@H]1OB(O)C[C@H]2C1=C(C)CS2(=O)=O
InChIInChI=1S/C19H27BO6S/c1-3-4-14(9-15-6-7-16(11-21)25-15)5-8-17-19-13(2)12-27(23,24)18(19)10-20(22)26-17/h6-7,9,17-18,21-22H,3-5,8,10-12H2,1-2H3/b14-9+/t17-,18+/m1/s1
InChIKeyNVSGIKVMXATITI-OZNDBLHSSA-N
XLogP2.73
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC/C(=C\c1ccc(CO)o1)CC[C@H]1OB(O)C[C@H]2C1=C(C)CS2(=O)=O.
What is the InChIKey of [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?
The InChIKey is NVSGIKVMXATITI-OZNDBLHSSA-N. The full InChI is InChI=1S/C19H27BO6S/c1-3-4-14(9-15-6-7-16(11-21)25-15)5-8-17-19-13(2)12-27(23,24)18(19)10-20(22)26-17/h6-7,9,17-18,21-22H,3-5,8,10-12H2,1-2H3/b14-9+/t17-,18+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 394.30 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 23862059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).