disodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one

C90H182Na2O26S3 — CID 161327205

IUPACdisodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one
SMILESCCCCCCCCCCCC(C)=O.CCCCCCCCCCCC1(C)OCC(CO)O1.CCCCCCCCCCCC1(C)OCC(COCCCS(=O)(=O)[O-])O1.CCCCCCCCCCCC1(C)OCC(O)CO1.CCCCCCCCCCCC1(C)OCC(OCCCS(=O)(=O)[O-])CO1.CO.O=S1(=O)CCCO1.OCC(O)CO.[Na+].[Na+]
InChIInChI=1S/2C19H38O6S.2C16H32O3.C13H26O.C3H6O3S.C3H8O3.CH4O.2Na/c1-3-4-5-6-7-8-9-10-11-13-19(2)24-16-18(17-25-19)23-14-12-15-26(20,21)22;1-3-4-5-6-7-8-9-10-11-13-19(2)24-17-18(25-19)16-23-14-12-15-26(20,21)22;1-3-4-5-6-7-8-9-10-11-12-16(2)18-13-15(17)14-19-16;1-3-4-5-6-7-8-9-10-11-12-16(2)18-14-15(13-17)19-16;1-3-4-5-6-7-8-9-10-11-12-13(2)14;4-7(5)3-1-2-6-7;4-1-3(6)2-5;1-2;;/h2*18H,3-17H2,1-2H3,(H,20,21,22);2*15,17H,3-14H2,1-2H3;3-12H2,1-2H3;1-3H2;3-6H,1-2H2;2H,1H3;;/q;;;;;;;;2*+1/p-2
InChIKeyCAVJOFJQXOQMPG-UHFFFAOYSA-L
MW1822.60 g/mol
LogP12.23
Rot. Bonds64

About disodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one

disodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one (PubChem CID 161327205) has the molecular formula C90H182Na2O26S3 and a molecular weight of 1822.60 g/mol. Its IUPAC name is disodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one.

Molecular Properties

Compound Namedisodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one
PubChem CID161327205
Molecular FormulaC90H182Na2O26S3
Molecular Weight1822.60 g/mol
Exact Mass1821.19
IUPAC Namedisodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one
SMILESCCCCCCCCCCCC(C)=O.CCCCCCCCCCCC1(C)OCC(CO)O1.CCCCCCCCCCCC1(C)OCC(COCCCS(=O)(=O)[O-])O1.CCCCCCCCCCCC1(C)OCC(O)CO1.CCCCCCCCCCCC1(C)OCC(OCCCS(=O)(=O)[O-])CO1.CO.O=S1(=O)CCCO1.OCC(O)CO.[Na+].[Na+]
InChIInChI=1S/2C19H38O6S.2C16H32O3.C13H26O.C3H6O3S.C3H8O3.CH4O.2Na/c1-3-4-5-6-7-8-9-10-11-13-19(2)24-16-18(17-25-19)23-14-12-15-26(20,21)22;1-3-4-5-6-7-8-9-10-11-13-19(2)24-17-18(25-19)16-23-14-12-15-26(20,21)22;1-3-4-5-6-7-8-9-10-11-12-16(2)18-13-15(17)14-19-16;1-3-4-5-6-7-8-9-10-11-12-16(2)18-14-15(13-17)19-16;1-3-4-5-6-7-8-9-10-11-12-13(2)14;4-7(5)3-1-2-6-7;4-1-3(6)2-5;1-2;;/h2*18H,3-17H2,1-2H3,(H,20,21,22);2*15,17H,3-14H2,1-2H3;3-12H2,1-2H3;1-3H2;3-6H,1-2H2;2H,1H3;;/q;;;;;;;;2*+1/p-2
InChIKeyCAVJOFJQXOQMPG-UHFFFAOYSA-L
XLogP12.23
TPSA388.52 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds64
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001822.60
LogP ≤ 512.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one with MolForge

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Related Compounds

sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate
CID 101229807
(2-hexyl-2-methyl-1,3-dioxolan-4-yl)methanol
CID 21868
(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methanol
CID 58883730
sodium;butane-1-sulfonate;oxathiolane 2,2-dioxide
CID 162059409
4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol
CID 88985097
2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)
CID 19926009
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one
CID 56946847
(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate
CID 101039076
1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol
CID 163485997
[(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate
CID 76959250
4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol
CID 58971744
3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate
CID 153425954

Frequently Asked Questions

What is the IUPAC name of disodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one?
The IUPAC name of disodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one (CID 161327205) is disodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one.
What is the SMILES notation for disodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one?
The canonical SMILES for disodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one is CCCCCCCCCCCC(C)=O.CCCCCCCCCCCC1(C)OCC(CO)O1.CCCCCCCCCCCC1(C)OCC(COCCCS(=O)(=O)[O-])O1.CCCCCCCCCCCC1(C)OCC(O)CO1.CCCCCCCCCCCC1(C)OCC(OCCCS(=O)(=O)[O-])CO1.CO.O=S1(=O)CCCO1.OCC(O)CO.[Na+].[Na+].
What is the InChIKey of disodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one?
The InChIKey is CAVJOFJQXOQMPG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H38O6S.2C16H32O3.C13H26O.C3H6O3S.C3H8O3.CH4O.2Na/c1-3-4-5-6-7-8-9-10-11-13-19(2)24-16-18(17-25-19)23-14-12-15-26(20,21)22;1-3-4-5-6-7-8-9-10-11-13-19(2)24-17-18(25-19)16-23-14-12-15-26(20,21)22;1-3-4-5-6-7-8-9-10-11-12-16(2)18-13-15(17)14-19-16;1-3-4-5-6-7-8-9-10-11-12-16(2)18-14-15(13-17)19-16;1-3-4-5-6-7-8-9-10-11-12-13(2)14;4-7(5)3-1-2-6-7;4-1-3(6)2-5;1-2;;/h2*18H,3-17H2,1-2H3,(H,20,21,22);2*15,17H,3-14H2,1-2H3;3-12H2,1-2H3;1-3H2;3-6H,1-2H2;2H,1H3;;/q;;;;;;;;2*+1/p-2.
What are the key properties of disodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one?
disodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one has a molecular weight of 1822.60 g/mol, XLogP of 12.23, 64 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;methanol;2-methyl-2-undecyl-1,3-dioxan-5-ol;3-[(2-methyl-2-undecyl-1,3-dioxan-5-yl)oxy]propane-1-sulfonate;(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propane-1-sulfonate;oxathiolane 2,2-dioxide;propane-1,2,3-triol;tridecan-2-one is sourced from PubChem (CID 161327205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).