disodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane

C54H105NNa2O23P- — CID 159064577

IUPACdisodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane
SMILESC.CC(C)(C)C1OC(C(=O)[O-])C(O)C(O)C1O.CC(C)(C)P(C)(=O)[O-].CCC(O)C(O)C1OC(C(=O)[O-])(C(C)(C)C)CC(O)C1NC(C)=O.CCC1OC(C(C)(C)C)C(O)C(O)C1O.CCC1OC(C(C)(C)C)C(O)C(O)C1O.[Na+].[Na+]
InChIInChI=1S/C16H29NO7.2C11H22O4.C10H18O6.C5H13O2P.CH4.2Na/c1-6-9(19)12(21)13-11(17-8(2)18)10(20)7-16(24-13,14(22)23)15(3,4)5;2*1-5-6-7(12)8(13)9(14)10(15-6)11(2,3)4;1-10(2,3)8-6(13)4(11)5(12)7(16-8)9(14)15;1-5(2,3)8(4,6)7;;;/h9-13,19-21H,6-7H2,1-5H3,(H,17,18)(H,22,23);2*6-10,12-14H,5H2,1-4H3;4-8,11-13H,1-3H3,(H,14,15);1-4H3,(H,6,7);1H4;;/q;;;;;;2*+1/p-3
InChIKeyJYWWKVPKZJTEOQ-UHFFFAOYSA-K
MW1213.37 g/mol
LogP-7.78
Rot. Bonds8

About disodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane

disodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane (PubChem CID 159064577) has the molecular formula C54H105NNa2O23P- and a molecular weight of 1213.37 g/mol. Its IUPAC name is disodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane.

Molecular Properties

Compound Namedisodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane
PubChem CID159064577
Molecular FormulaC54H105NNa2O23P-
Molecular Weight1213.37 g/mol
Exact Mass1212.66
IUPAC Namedisodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane
SMILESC.CC(C)(C)C1OC(C(=O)[O-])C(O)C(O)C1O.CC(C)(C)P(C)(=O)[O-].CCC(O)C(O)C1OC(C(=O)[O-])(C(C)(C)C)CC(O)C1NC(C)=O.CCC1OC(C(C)(C)C)C(O)C(O)C1O.CCC1OC(C(C)(C)C)C(O)C(O)C1O.[Na+].[Na+]
InChIInChI=1S/C16H29NO7.2C11H22O4.C10H18O6.C5H13O2P.CH4.2Na/c1-6-9(19)12(21)13-11(17-8(2)18)10(20)7-16(24-13,14(22)23)15(3,4)5;2*1-5-6-7(12)8(13)9(14)10(15-6)11(2,3)4;1-10(2,3)8-6(13)4(11)5(12)7(16-8)9(14)15;1-5(2,3)8(4,6)7;;;/h9-13,19-21H,6-7H2,1-5H3,(H,17,18)(H,22,23);2*6-10,12-14H,5H2,1-4H3;4-8,11-13H,1-3H3,(H,14,15);1-4H3,(H,6,7);1H4;;/q;;;;;;2*+1/p-3
InChIKeyJYWWKVPKZJTEOQ-UHFFFAOYSA-K
XLogP-7.78
TPSA429.17 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.37
LogP ≤ 5-7.78
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze disodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane with MolForge

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Related Compounds

sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate
CID 162124895
trisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 158515473
(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10247359
(5R,6S)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59331135
dicopper;tetrakis((2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)
CID 173274703
bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+)
CID 14074707
N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
CID 22842063
5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
CID 164764589
sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate
CID 161052675
sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 23715058
N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
CID 58201998
N-[2-(1,2-dihydroxybutyl)-4-hydroxyoxan-3-yl]acetamide
CID 90887662

Frequently Asked Questions

What is the IUPAC name of disodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane?
The IUPAC name of disodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane (CID 159064577) is disodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane.
What is the SMILES notation for disodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane?
The canonical SMILES for disodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane is C.CC(C)(C)C1OC(C(=O)[O-])C(O)C(O)C1O.CC(C)(C)P(C)(=O)[O-].CCC(O)C(O)C1OC(C(=O)[O-])(C(C)(C)C)CC(O)C1NC(C)=O.CCC1OC(C(C)(C)C)C(O)C(O)C1O.CCC1OC(C(C)(C)C)C(O)C(O)C1O.[Na+].[Na+].
What is the InChIKey of disodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane?
The InChIKey is JYWWKVPKZJTEOQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H29NO7.2C11H22O4.C10H18O6.C5H13O2P.CH4.2Na/c1-6-9(19)12(21)13-11(17-8(2)18)10(20)7-16(24-13,14(22)23)15(3,4)5;2*1-5-6-7(12)8(13)9(14)10(15-6)11(2,3)4;1-10(2,3)8-6(13)4(11)5(12)7(16-8)9(14)15;1-5(2,3)8(4,6)7;;;/h9-13,19-21H,6-7H2,1-5H3,(H,17,18)(H,22,23);2*6-10,12-14H,5H2,1-4H3;4-8,11-13H,1-3H3,(H,14,15);1-4H3,(H,6,7);1H4;;/q;;;;;;2*+1/p-3.
What are the key properties of disodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane?
disodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane has a molecular weight of 1213.37 g/mol, XLogP of -7.78, 8 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane is sourced from PubChem (CID 159064577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).