(2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate

C11H11BO6-2 — CID 162785575

IUPAC(2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate
SMILESCOc1ccc2c(c1C(=O)[O-])O[B-](O)(O)[C@@H]1C[C@H]21
InChIInChI=1S/C11H12BO6/c1-17-8-3-2-5-6-4-7(6)12(15,16)18-10(5)9(8)11(13)14/h2-3,6-7,15-16H,4H2,1H3,(H,13,14)/q-1/p-1/t6-,7-/m1/s1
InChIKeySPEOAEKFDPDGDC-RNFRBKRXSA-M
MW250.01 g/mol
LogP-0.77
Rot. Bonds2

About (2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate

(2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate (PubChem CID 162785575) has the molecular formula C11H11BO6-2 and a molecular weight of 250.01 g/mol. Its IUPAC name is (2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate.

Molecular Properties

Compound Name(2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate
PubChem CID162785575
Molecular FormulaC11H11BO6-2
Molecular Weight250.01 g/mol
Exact Mass250.07
IUPAC Name(2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate
SMILESCOc1ccc2c(c1C(=O)[O-])O[B-](O)(O)[C@@H]1C[C@H]21
InChIInChI=1S/C11H12BO6/c1-17-8-3-2-5-6-4-7(6)12(15,16)18-10(5)9(8)11(13)14/h2-3,6-7,15-16H,4H2,1H3,(H,13,14)/q-1/p-1/t6-,7-/m1/s1
InChIKeySPEOAEKFDPDGDC-RNFRBKRXSA-M
XLogP-0.77
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.01
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate with MolForge

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Related Compounds

7,8-Dihydro-8,8-dimethyl-2H,6H-benzo(1,2-b:5,4-b')dipyran-2,6-dione
CID 177751
8-Acetyl-7-methoxycoumarin
CID 14116752
Xeruborbactam Isoboxil
CID 156858930
8-acetyl-7-ethoxy-2H-chromen-2-one
CID 50925425
8-acetyl-7-propoxy-2H-chromen-2-one
CID 52946829
6-acetyl-7-methoxy-2H-chromen-2-one
CID 850202
8-acetyl-7-butoxy-2H-chromen-2-one
CID 52943193
8-Propionyl-7-propoxy-2H-chromen-2-one
CID 52946831
7-ethoxy-8-propionyl-2H-chromen-2-one
CID 52949288
7-methoxy-8-propionyl-2H-chromen-2-one
CID 52950111
7-Methoxy-8-(3-methylbut-2-enoyl)-2H-1-benzopyran-2-one
CID 15945059
Methyl 5-[2-(2,6-dimethoxyphenyl)ethyl]-2-hydroxybenzoate
CID 44587329

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate?
The IUPAC name of (2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate (CID 162785575) is (2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate.
What is the SMILES notation for (2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate?
The canonical SMILES for (2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate is COc1ccc2c(c1C(=O)[O-])O[B-](O)(O)[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate?
The InChIKey is SPEOAEKFDPDGDC-RNFRBKRXSA-M. The full InChI is InChI=1S/C11H12BO6/c1-17-8-3-2-5-6-4-7(6)12(15,16)18-10(5)9(8)11(13)14/h2-3,6-7,15-16H,4H2,1H3,(H,13,14)/q-1/p-1/t6-,7-/m1/s1.
What are the key properties of (2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate?
(2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate has a molecular weight of 250.01 g/mol, XLogP of -0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5,5-dihydroxy-9-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate is sourced from PubChem (CID 162785575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).