(2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate

C13H24O8 — CID 118203169

IUPAC(2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate
SMILESCOC1C(O)C(O)C(O)C(O)C1OCOC(=O)C(C)(C)C
InChIInChI=1S/C13H24O8/c1-13(2,3)12(18)21-5-20-11-9(17)7(15)6(14)8(16)10(11)19-4/h6-11,14-17H,5H2,1-4H3
InChIKeyFOOHKHYJYSVNIU-UHFFFAOYSA-N
MW308.33 g/mol
LogP-1.61
Rot. Bonds4

About (2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate

(2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate (PubChem CID 118203169) has the molecular formula C13H24O8 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate
PubChem CID118203169
Molecular FormulaC13H24O8
Molecular Weight308.33 g/mol
Exact Mass308.15
IUPAC Name(2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate
SMILESCOC1C(O)C(O)C(O)C(O)C1OCOC(=O)C(C)(C)C
InChIInChI=1S/C13H24O8/c1-13(2,3)12(18)21-5-20-11-9(17)7(15)6(14)8(16)10(11)19-4/h6-11,14-17H,5H2,1-4H3
InChIKeyFOOHKHYJYSVNIU-UHFFFAOYSA-N
XLogP-1.61
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of (2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate (CID 118203169) is (2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for (2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for (2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate is COC1C(O)C(O)C(O)C(O)C1OCOC(=O)C(C)(C)C.
What is the InChIKey of (2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate?
The InChIKey is FOOHKHYJYSVNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O8/c1-13(2,3)12(18)21-5-20-11-9(17)7(15)6(14)8(16)10(11)19-4/h6-11,14-17H,5H2,1-4H3.
What are the key properties of (2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate?
(2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate has a molecular weight of 308.33 g/mol, XLogP of -1.61, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118203169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).