4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol

C23H27BO5S — CID 23746663

IUPAC4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol
SMILESCC/C(=C\c1ccc(O)c2ccccc12)CC[C@H]1OB(O)C[C@H]2C1=C(C)CS2(=O)=O
InChIInChI=1S/C23H27BO5S/c1-3-16(12-17-9-10-20(25)19-7-5-4-6-18(17)19)8-11-21-23-15(2)14-30(27,28)22(23)13-24(26)29-21/h4-7,9-10,12,21-22,25-26H,3,8,11,13-14H2,1-2H3/b16-12+/t21-,22+/m1/s1
InChIKeyBTZQRRWVTIDWGW-FFBCTHBHSA-N
MW426.34 g/mol
LogP4.11
Rot. Bonds5

About 4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol

4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol (PubChem CID 23746663) has the molecular formula C23H27BO5S and a molecular weight of 426.34 g/mol. Its IUPAC name is 4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol.

Molecular Properties

Compound Name4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol
PubChem CID23746663
Molecular FormulaC23H27BO5S
Molecular Weight426.34 g/mol
Exact Mass426.17
IUPAC Name4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol
SMILESCC/C(=C\c1ccc(O)c2ccccc12)CC[C@H]1OB(O)C[C@H]2C1=C(C)CS2(=O)=O
InChIInChI=1S/C23H27BO5S/c1-3-16(12-17-9-10-20(25)19-7-5-4-6-18(17)19)8-11-21-23-15(2)14-30(27,28)22(23)13-24(26)29-21/h4-7,9-10,12,21-22,25-26H,3,8,11,13-14H2,1-2H3/b16-12+/t21-,22+/m1/s1
InChIKeyBTZQRRWVTIDWGW-FFBCTHBHSA-N
XLogP4.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol?
The IUPAC name of 4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol (CID 23746663) is 4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol.
What is the SMILES notation for 4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol?
The canonical SMILES for 4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol is CC/C(=C\c1ccc(O)c2ccccc12)CC[C@H]1OB(O)C[C@H]2C1=C(C)CS2(=O)=O.
What is the InChIKey of 4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol?
The InChIKey is BTZQRRWVTIDWGW-FFBCTHBHSA-N. The full InChI is InChI=1S/C23H27BO5S/c1-3-16(12-17-9-10-20(25)19-7-5-4-6-18(17)19)8-11-21-23-15(2)14-30(27,28)22(23)13-24(26)29-21/h4-7,9-10,12,21-22,25-26H,3,8,11,13-14H2,1-2H3/b16-12+/t21-,22+/m1/s1.
What are the key properties of 4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol?
4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol has a molecular weight of 426.34 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol is sourced from PubChem (CID 23746663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).