[2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate

C21H30O13 — CID 123942490

IUPAC[2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate
SMILESCC(=O)OC1C(OC(C)=O)C(OC(C)=O)C(CCCO)(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H30O13/c1-10(23)29-16-17(30-11(2)24)19(32-13(4)26)21(8-7-9-22,34-15(6)28)20(33-14(5)27)18(16)31-12(3)25/h16-20,22H,7-9H2,1-6H3
InChIKeyRUVGZQJEZALUJX-UHFFFAOYSA-N
MW490.46 g/mol
LogP-0.27
Rot. Bonds9

About [2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate

[2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate (PubChem CID 123942490) has the molecular formula C21H30O13 and a molecular weight of 490.46 g/mol. Its IUPAC name is [2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate
PubChem CID123942490
Molecular FormulaC21H30O13
Molecular Weight490.46 g/mol
Exact Mass490.17
IUPAC Name[2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate
SMILESCC(=O)OC1C(OC(C)=O)C(OC(C)=O)C(CCCO)(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H30O13/c1-10(23)29-16-17(30-11(2)24)19(32-13(4)26)21(8-7-9-22,34-15(6)28)20(33-14(5)27)18(16)31-12(3)25/h16-20,22H,7-9H2,1-6H3
InChIKeyRUVGZQJEZALUJX-UHFFFAOYSA-N
XLogP-0.27
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate
CID 123416925
[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate
CID 92537479
[(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 23241411
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 23241412
[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
CID 124851501
[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate
CID 11834749
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate
CID 90443558
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
[(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid
CID 67611960
[(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 118855935
3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide
CID 10835948
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate?
The IUPAC name of [2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate (CID 123942490) is [2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate.
What is the SMILES notation for [2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate?
The canonical SMILES for [2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate is CC(=O)OC1C(OC(C)=O)C(OC(C)=O)C(CCCO)(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate?
The InChIKey is RUVGZQJEZALUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O13/c1-10(23)29-16-17(30-11(2)24)19(32-13(4)26)21(8-7-9-22,34-15(6)28)20(33-14(5)27)18(16)31-12(3)25/h16-20,22H,7-9H2,1-6H3.
What are the key properties of [2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate?
[2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate has a molecular weight of 490.46 g/mol, XLogP of -0.27, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate is sourced from PubChem (CID 123942490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).