tris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate

C131H249AuBrO33S — CID 160969064

IUPACtris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate
SMILESC1CCCCC1.C1CCCCC1.C1CCCCC1.C=CCOCCO[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O.CC.CC.CC.CC(=O)OCC1O[C@H](Br)C(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CSCCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.OCC1OC(O)C(O)[C@@H](O)[C@@H]1O.[Au]
InChIInChI=1S/C19H28O11.C14H19BrO9.C12H24O7S.8C7H14.C6H12O6.3C6H12.3C2H6.Au/c1-6-7-24-8-9-25-19-18(29-14(5)23)17(28-13(4)22)16(27-12(3)21)15(30-19)10-26-11(2)20;1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19;1-20-6-2-3-17-4-5-18-12-11(16)10(15)9(14)8(7-13)19-12;8*1-7-5-3-2-4-6-7;7-1-2-3(8)4(9)5(10)6(11)12-2;3*1-2-4-6-5-3-1;3*1-2;/h6,15-19H,1,7-10H2,2-5H3;10-14H,5H2,1-4H3;8-16H,2-7H2,1H3;8*7H,2-6H2,1H3;2-11H,1H2;3*1-6H2;3*1-2H3;/t15?,16-,17-,18?,19+;10?,11-,12-,13?,14+;8?,9-,10+,11?,12+;;;;;;;;;2?,3-,4+,5?,6?;;;;;;;/m111........1......./s1
InChIKeySYACHXXOVOFATQ-ZDIARYNNSA-N
MW2661.34 g/mol
LogP26.90
Rot. Bonds26

About tris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate

tris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate (PubChem CID 160969064) has the molecular formula C131H249AuBrO33S and a molecular weight of 2661.34 g/mol. Its IUPAC name is tris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Nametris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate
PubChem CID160969064
Molecular FormulaC131H249AuBrO33S
Molecular Weight2661.34 g/mol
Exact Mass2658.64
IUPAC Nametris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate
SMILESC1CCCCC1.C1CCCCC1.C1CCCCC1.C=CCOCCO[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O.CC.CC.CC.CC(=O)OCC1O[C@H](Br)C(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CSCCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.OCC1OC(O)C(O)[C@@H](O)[C@@H]1O.[Au]
InChIInChI=1S/C19H28O11.C14H19BrO9.C12H24O7S.8C7H14.C6H12O6.3C6H12.3C2H6.Au/c1-6-7-24-8-9-25-19-18(29-14(5)23)17(28-13(4)22)16(27-12(3)21)15(30-19)10-26-11(2)20;1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19;1-20-6-2-3-17-4-5-18-12-11(16)10(15)9(14)8(7-13)19-12;8*1-7-5-3-2-4-6-7;7-1-2-3(8)4(9)5(10)6(11)12-2;3*1-2-4-6-5-3-1;3*1-2;/h6,15-19H,1,7-10H2,2-5H3;10-14H,5H2,1-4H3;8-16H,2-7H2,1H3;8*7H,2-6H2,1H3;2-11H,1H2;3*1-6H2;3*1-2H3;/t15?,16-,17-,18?,19+;10?,11-,12-,13?,14+;8?,9-,10+,11?,12+;;;;;;;;;2?,3-,4+,5?,6?;;;;;;;/m111........1......./s1
InChIKeySYACHXXOVOFATQ-ZDIARYNNSA-N
XLogP26.90
TPSA466.31 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds26
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002661.34
LogP ≤ 526.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate
CID 91858455
2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;carbanide;1-chloropropane;palladium;(3,4,5,6-tetraacetyloxyoxan-2-yl)methyl acetate
CID 157229576
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5S)-3-acetyloxy-5,6-dihydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 71312877
(3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 157444570
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 16739319
[(2R,4S,5S)-4,5-dihydroxy-2-[[(3S,4S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate
CID 156595905
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 7077020
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate
CID 11814637
2-(hydroxymethyl)-6-(2-prop-2-enoxyethoxy)oxane-3,4,5-triol
CID 76584047
sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate
CID 158398122
[4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate
CID 14840242
CID 161489541
CID 161489541

Frequently Asked Questions

What is the IUPAC name of tris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of tris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate (CID 160969064) is tris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for tris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for tris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate is C1CCCCC1.C1CCCCC1.C1CCCCC1.C=CCOCCO[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O.CC.CC.CC.CC(=O)OCC1O[C@H](Br)C(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CSCCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.OCC1OC(O)C(O)[C@@H](O)[C@@H]1O.[Au].
What is the InChIKey of tris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate?
The InChIKey is SYACHXXOVOFATQ-ZDIARYNNSA-N. The full InChI is InChI=1S/C19H28O11.C14H19BrO9.C12H24O7S.8C7H14.C6H12O6.3C6H12.3C2H6.Au/c1-6-7-24-8-9-25-19-18(29-14(5)23)17(28-13(4)22)16(27-12(3)21)15(30-19)10-26-11(2)20;1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19;1-20-6-2-3-17-4-5-18-12-11(16)10(15)9(14)8(7-13)19-12;8*1-7-5-3-2-4-6-7;7-1-2-3(8)4(9)5(10)6(11)12-2;3*1-2-4-6-5-3-1;3*1-2;/h6,15-19H,1,7-10H2,2-5H3;10-14H,5H2,1-4H3;8-16H,2-7H2,1H3;8*7H,2-6H2,1H3;2-11H,1H2;3*1-6H2;3*1-2H3;/t15?,16-,17-,18?,19+;10?,11-,12-,13?,14+;8?,9-,10+,11?,12+;;;;;;;;;2?,3-,4+,5?,6?;;;;;;;/m111........1......./s1.
What are the key properties of tris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate?
tris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate has a molecular weight of 2661.34 g/mol, XLogP of 26.90, 26 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclohexane);ethane;gold;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(3-methylsulfanylpropoxy)ethoxy]oxane-3,4,5-triol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;octakis(methylcyclohexane);[(3R,4R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(3R,4R,6S)-3,4,5-triacetyloxy-6-(2-prop-2-enoxyethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 160969064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).