disodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate

C16H20BNNa2O8S — CID 142514120

IUPACdisodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
SMILESCOc1ccc2c(c1C(=O)[O-])O[B-](O)(O)[C@@H](SCC(=O)N1CC(OC)C1)C2.[Na+].[Na+]
InChIInChI=1S/C16H21BNO8S.2Na/c1-24-10-6-18(7-10)13(19)8-27-12-5-9-3-4-11(25-2)14(16(20)21)15(9)26-17(12,22)23;;/h3-4,10,12,22-23H,5-8H2,1-2H3,(H,20,21);;/q-1;2*+1/p-1/t12-;;/m0../s1
InChIKeyKADBJZRCGKPDBL-LTCKWSDVSA-M
MW443.19 g/mol
LogP-7.58
Rot. Bonds6

About disodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate

disodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate (PubChem CID 142514120) has the molecular formula C16H20BNNa2O8S and a molecular weight of 443.19 g/mol. Its IUPAC name is disodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate.

Molecular Properties

Compound Namedisodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
PubChem CID142514120
Molecular FormulaC16H20BNNa2O8S
Molecular Weight443.19 g/mol
Exact Mass443.08
IUPAC Namedisodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
SMILESCOc1ccc2c(c1C(=O)[O-])O[B-](O)(O)[C@@H](SCC(=O)N1CC(OC)C1)C2.[Na+].[Na+]
InChIInChI=1S/C16H21BNO8S.2Na/c1-24-10-6-18(7-10)13(19)8-27-12-5-9-3-4-11(25-2)14(16(20)21)15(9)26-17(12,22)23;;/h3-4,10,12,22-23H,5-8H2,1-2H3,(H,20,21);;/q-1;2*+1/p-1/t12-;;/m0../s1
InChIKeyKADBJZRCGKPDBL-LTCKWSDVSA-M
XLogP-7.58
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.19
LogP ≤ 5-7.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze disodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate with MolForge

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Related Compounds

disodium;(4R)-3,3-dihydroxy-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methoxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
CID 142514138
3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
CID 156683612
(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
disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
CID 142513902
disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
CID 158337466
(3R)-2-hydroxy-7-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142514094
(2S,4R)-5,5-dihydroxy-9-[1-[2-[(2R)-morpholin-2-yl]acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate
CID 167343927
3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
CID 156631680
9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane
CID 160571163
9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
CID 156683572
disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
CID 156631673
disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
CID 169053735

Frequently Asked Questions

What is the IUPAC name of disodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?
The IUPAC name of disodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate (CID 142514120) is disodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate.
What is the SMILES notation for disodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?
The canonical SMILES for disodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate is COc1ccc2c(c1C(=O)[O-])O[B-](O)(O)[C@@H](SCC(=O)N1CC(OC)C1)C2.[Na+].[Na+].
What is the InChIKey of disodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?
The InChIKey is KADBJZRCGKPDBL-LTCKWSDVSA-M. The full InChI is InChI=1S/C16H21BNO8S.2Na/c1-24-10-6-18(7-10)13(19)8-27-12-5-9-3-4-11(25-2)14(16(20)21)15(9)26-17(12,22)23;;/h3-4,10,12,22-23H,5-8H2,1-2H3,(H,20,21);;/q-1;2*+1/p-1/t12-;;/m0../s1.
What are the key properties of disodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?
disodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate has a molecular weight of 443.19 g/mol, XLogP of -7.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(4R)-3,3-dihydroxy-9-methoxy-4-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]sulfanyl-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate is sourced from PubChem (CID 142514120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).