(2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate

C15H20O10 — CID 87157899

IUPAC(2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate
SMILESCC(=O)OC1CC(OC=O)(OC(C)=O)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H20O10/c1-8(17)22-12-5-15(21-7-16,25-11(4)20)6-13(23-9(2)18)14(12)24-10(3)19/h7,12-14H,5-6H2,1-4H3
InChIKeyBSEYMDNTKXJRGJ-UHFFFAOYSA-N
MW360.32 g/mol
LogP0.01
Rot. Bonds6

About (2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate

(2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate (PubChem CID 87157899) has the molecular formula C15H20O10 and a molecular weight of 360.32 g/mol. Its IUPAC name is (2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate.

Molecular Properties

Compound Name(2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate
PubChem CID87157899
Molecular FormulaC15H20O10
Molecular Weight360.32 g/mol
Exact Mass360.11
IUPAC Name(2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate
SMILESCC(=O)OC1CC(OC=O)(OC(C)=O)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H20O10/c1-8(17)22-12-5-15(21-7-16,25-11(4)20)6-13(23-9(2)18)14(12)24-10(3)19/h7,12-14H,5-6H2,1-4H3
InChIKeyBSEYMDNTKXJRGJ-UHFFFAOYSA-N
XLogP0.01
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate?
The IUPAC name of (2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate (CID 87157899) is (2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate.
What is the SMILES notation for (2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate?
The canonical SMILES for (2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate is CC(=O)OC1CC(OC=O)(OC(C)=O)CC(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate?
The InChIKey is BSEYMDNTKXJRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O10/c1-8(17)22-12-5-15(21-7-16,25-11(4)20)6-13(23-9(2)18)14(12)24-10(3)19/h7,12-14H,5-6H2,1-4H3.
What are the key properties of (2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate?
(2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate has a molecular weight of 360.32 g/mol, XLogP of 0.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate is sourced from PubChem (CID 87157899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).