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

C23H27BO6S — CID 23973857

IUPAC4-[(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
SMILESCOCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)c4ccccc34)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C23H27BO6S/c1-15(11-16-8-9-20(25)19-6-4-3-5-18(16)19)7-10-21-23-17(13-29-2)14-31(27,28)22(23)12-24(26)30-21/h3-6,8-9,11,21-22,25-26H,7,10,12-14H2,1-2H3/b15-11+/t21-,22+/m1/s1
InChIKeyGTZYUXNZYFIVAZ-SBBLWSMMSA-N
MW442.34 g/mol
LogP3.35
Rot. Bonds6

About 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

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 (PubChem CID 23973857) has the molecular formula C23H27BO6S and a molecular weight of 442.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID23973857
Molecular FormulaC23H27BO6S
Molecular Weight442.34 g/mol
Exact Mass442.16
IUPAC Name4-[(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
SMILESCOCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)c4ccccc34)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C23H27BO6S/c1-15(11-16-8-9-20(25)19-6-4-3-5-18(16)19)7-10-21-23-17(13-29-2)14-31(27,28)22(23)12-24(26)30-21/h3-6,8-9,11,21-22,25-26H,7,10,12-14H2,1-2H3/b15-11+/t21-,22+/m1/s1
InChIKeyGTZYUXNZYFIVAZ-SBBLWSMMSA-N
XLogP3.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 53.35
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)c4ccccc34)OB(O)C[C@@H]2S(=O)(=O)C1.
What is the InChIKey of 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?
The InChIKey is GTZYUXNZYFIVAZ-SBBLWSMMSA-N. The full InChI is InChI=1S/C23H27BO6S/c1-15(11-16-8-9-20(25)19-6-4-3-5-18(16)19)7-10-21-23-17(13-29-2)14-31(27,28)22(23)12-24(26)30-21/h3-6,8-9,11,21-22,25-26H,7,10,12-14H2,1-2H3/b15-11+/t21-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.34 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23973857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).