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

C17H22BNNa2O8S — CID 142514138

IUPACdisodium;(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
SMILESCOc1ccc2c(c1C(=O)[O-])O[B-](O)(O)[C@@H](SCC(=O)N1CCC(O)CC1)C2.[Na+].[Na+]
InChIInChI=1S/C17H23BNO8S.2Na/c1-26-12-3-2-10-8-13(18(24,25)27-16(10)15(12)17(22)23)28-9-14(21)19-6-4-11(20)5-7-19;;/h2-3,11,13,20,24-25H,4-9H2,1H3,(H,22,23);;/q-1;2*+1/p-1/t13-;;/m0../s1
InChIKeyUYFJKKAHRWAVTF-GXKRWWSZSA-M
MW457.22 g/mol
LogP-7.45
Rot. Bonds5

About 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

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 (PubChem CID 142514138) has the molecular formula C17H22BNNa2O8S and a molecular weight of 457.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedisodium;(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
PubChem CID142514138
Molecular FormulaC17H22BNNa2O8S
Molecular Weight457.22 g/mol
Exact Mass457.10
IUPAC Namedisodium;(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
SMILESCOc1ccc2c(c1C(=O)[O-])O[B-](O)(O)[C@@H](SCC(=O)N1CCC(O)CC1)C2.[Na+].[Na+]
InChIInChI=1S/C17H23BNO8S.2Na/c1-26-12-3-2-10-8-13(18(24,25)27-16(10)15(12)17(22)23)28-9-14(21)19-6-4-11(20)5-7-19;;/h2-3,11,13,20,24-25H,4-9H2,1H3,(H,22,23);;/q-1;2*+1/p-1/t13-;;/m0../s1
InChIKeyUYFJKKAHRWAVTF-GXKRWWSZSA-M
XLogP-7.45
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.22
LogP ≤ 5-7.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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-methoxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate
CID 162785575
2-(2,5-dimethoxyphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 98022284
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
2-(2,3-dimethoxyphenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39404473
N-cyclopropyl-N-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-2-(2-methoxyphenoxy)acetamide
CID 84561918
(5-fluoro-2-methoxyphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 82481714
3-(2,3-dimethoxyphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 39445675
(3-ethyl-4-methoxyphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 82486019
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 79029321
(3R)-2-hydroxy-7-methoxy-3-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142514088
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1C(=O)[O-])O[B-](O)(O)[C@@H](SCC(=O)N1CCC(O)CC1)C2.[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is UYFJKKAHRWAVTF-GXKRWWSZSA-M. The full InChI is InChI=1S/C17H23BNO8S.2Na/c1-26-12-3-2-10-8-13(18(24,25)27-16(10)15(12)17(22)23)28-9-14(21)19-6-4-11(20)5-7-19;;/h2-3,11,13,20,24-25H,4-9H2,1H3,(H,22,23);;/q-1;2*+1/p-1/t13-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 457.22 g/mol, XLogP of -7.45, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142514138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).