[(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate

C54H84O24 — CID 176585526

IUPAC[(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate
SMILESCC1COCC(C)(CC(=O)OC2C(OC(=O)CC3(C)OCCC(C)O3)[C@@H](OC(=O)CC3(C)OCCC(C)O3)C(OC(=O)CC3(C)OCCC(C)O3)[C@@H](OC(=O)CC3(C)OCCC(C)O3)[C@@H]2OC(=O)CC2(C)OCCC(C)O2)O1
InChIInChI=1S/C54H84O24/c1-31-13-18-62-50(8,74-31)24-38(56)68-44-43(67-37(55)23-49(7)30-61-29-36(6)73-49)45(69-39(57)25-51(9)63-19-14-32(2)75-51)47(71-41(59)27-53(11)65-21-16-34(4)77-53)48(72-42(60)28-54(12)66-22-17-35(5)78-54)46(44)70-40(58)26-52(10)64-20-15-33(3)76-52/h31-36,43-48H,13-30H2,1-12H3/t31?,32?,33?,34?,35?,36?,43?,44-,45?,46+,47-,48?,49?,50?,51?,52?,53?,54?/m1/s1
InChIKeyXFOQZYUOGCDXNY-CDCSPUPWSA-N
MW1117.24 g/mol
LogP4.71
Rot. Bonds18

About [(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate

[(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate (PubChem CID 176585526) has the molecular formula C54H84O24 and a molecular weight of 1117.24 g/mol. Its IUPAC name is [(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate.

Molecular Properties

Compound Name[(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate
PubChem CID176585526
Molecular FormulaC54H84O24
Molecular Weight1117.24 g/mol
Exact Mass1116.54
IUPAC Name[(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate
SMILESCC1COCC(C)(CC(=O)OC2C(OC(=O)CC3(C)OCCC(C)O3)[C@@H](OC(=O)CC3(C)OCCC(C)O3)C(OC(=O)CC3(C)OCCC(C)O3)[C@@H](OC(=O)CC3(C)OCCC(C)O3)[C@@H]2OC(=O)CC2(C)OCCC(C)O2)O1
InChIInChI=1S/C54H84O24/c1-31-13-18-62-50(8,74-31)24-38(56)68-44-43(67-37(55)23-49(7)30-61-29-36(6)73-49)45(69-39(57)25-51(9)63-19-14-32(2)75-51)47(71-41(59)27-53(11)65-21-16-34(4)77-53)48(72-42(60)28-54(12)66-22-17-35(5)78-54)46(44)70-40(58)26-52(10)64-20-15-33(3)76-52/h31-36,43-48H,13-30H2,1-12H3/t31?,32?,33?,34?,35?,36?,43?,44-,45?,46+,47-,48?,49?,50?,51?,52?,53?,54?/m1/s1
InChIKeyXFOQZYUOGCDXNY-CDCSPUPWSA-N
XLogP4.71
TPSA268.56 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.24
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate with MolForge

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Related Compounds

(2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane
CID 55303360
2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetohydrazide
CID 4203891
2,4-dimethyl-2-(2-methylpropyl)-1,3-dioxane
CID 69265472
(2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate
CID 59638104
2-(2,4-dimethyl-1,3-dioxan-2-yl)acetic acid;[2-[(2S)-2-[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxypropyl]-4-methyl-1,3-dioxan-2-yl]methyl 2-(2,4-dimethyl-1,3-dioxan-2-yl)acetate;2-(2,4-dimethyl-1,3-dioxan-2-yl)ethanone;osmium(2+)
CID 168897248
[2-(2-methyl-1,3-dioxolan-2-yl)acetyl] 2-(2-methyl-1,3-dioxolan-2-yl)acetate
CID 154641855
methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate
CID 143088707
(4S)-2,2,4-trimethyl-1,3-dioxane
CID 12587732
6-(2,4-dimethyl-1,3-dioxolan-2-yl)hexanoic acid
CID 174901401
2,4-dimethyl-1,3-dioxolane-2-carboxylic acid;hydrofluoride
CID 146547924
5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane
CID 158430543
methyl 2-(5-hydroxy-2-methyl-1,3-dioxan-2-yl)acetate
CID 130129881

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate?
The IUPAC name of [(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate (CID 176585526) is [(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate.
What is the SMILES notation for [(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate?
The canonical SMILES for [(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate is CC1COCC(C)(CC(=O)OC2C(OC(=O)CC3(C)OCCC(C)O3)[C@@H](OC(=O)CC3(C)OCCC(C)O3)C(OC(=O)CC3(C)OCCC(C)O3)[C@@H](OC(=O)CC3(C)OCCC(C)O3)[C@@H]2OC(=O)CC2(C)OCCC(C)O2)O1.
What is the InChIKey of [(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate?
The InChIKey is XFOQZYUOGCDXNY-CDCSPUPWSA-N. The full InChI is InChI=1S/C54H84O24/c1-31-13-18-62-50(8,74-31)24-38(56)68-44-43(67-37(55)23-49(7)30-61-29-36(6)73-49)45(69-39(57)25-51(9)63-19-14-32(2)75-51)47(71-41(59)27-53(11)65-21-16-34(4)77-53)48(72-42(60)28-54(12)66-22-17-35(5)78-54)46(44)70-40(58)26-52(10)64-20-15-33(3)76-52/h31-36,43-48H,13-30H2,1-12H3/t31?,32?,33?,34?,35?,36?,43?,44-,45?,46+,47-,48?,49?,50?,51?,52?,53?,54?/m1/s1.
What are the key properties of [(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate?
[(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate has a molecular weight of 1117.24 g/mol, XLogP of 4.71, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S,6R)-2,3,4,5,6-pentakis[[2-(2,4-dimethyl-1,3-dioxan-2-yl)acetyl]oxy]cyclohexyl] 2-(2,6-dimethyl-1,4-dioxan-2-yl)acetate is sourced from PubChem (CID 176585526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).