[2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate

C19H28O12 — CID 123416925

IUPAC[2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate
SMILESCC(=O)OC1C(OCCCO)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H28O12/c1-9(21)27-15-14(26-8-6-7-20)16(28-10(2)22)18(30-12(4)24)19(31-13(5)25)17(15)29-11(3)23/h14-20H,6-8H2,1-5H3
InChIKeyLMKHQEFOPNQOHU-UHFFFAOYSA-N
MW448.42 g/mol
LogP-0.57
Rot. Bonds9

About [2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate

[2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate (PubChem CID 123416925) has the molecular formula C19H28O12 and a molecular weight of 448.42 g/mol. Its IUPAC name is [2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate.

Molecular Properties

Compound Name[2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate
PubChem CID123416925
Molecular FormulaC19H28O12
Molecular Weight448.42 g/mol
Exact Mass448.16
IUPAC Name[2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate
SMILESCC(=O)OC1C(OCCCO)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H28O12/c1-9(21)27-15-14(26-8-6-7-20)16(28-10(2)22)18(30-12(4)24)19(31-13(5)25)17(15)29-11(3)23/h14-20H,6-8H2,1-5H3
InChIKeyLMKHQEFOPNQOHU-UHFFFAOYSA-N
XLogP-0.57
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
[(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
[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate
CID 10952364
[2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate
CID 123942490
(1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol
CID 90887918
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
copper;4-hydroxybutyl acetate
CID 174883849
[(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 118900715
3-cyclopropyloxypropan-1-ol
CID 66696145
acetic acid;butane-1,4-diol
CID 53446412
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate?
The IUPAC name of [2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate (CID 123416925) is [2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate.
What is the SMILES notation for [2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate?
The canonical SMILES for [2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate is CC(=O)OC1C(OCCCO)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate?
The InChIKey is LMKHQEFOPNQOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O12/c1-9(21)27-15-14(26-8-6-7-20)16(28-10(2)22)18(30-12(4)24)19(31-13(5)25)17(15)29-11(3)23/h14-20H,6-8H2,1-5H3.
What are the key properties of [2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate?
[2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate has a molecular weight of 448.42 g/mol, XLogP of -0.57, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate is sourced from PubChem (CID 123416925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).