(3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate

C22H24O10 — CID 131753163

IUPAC(3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate
SMILESCC(=O)OC1C=C(COC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H24O10/c1-12(23)29-18-10-17(11-28-22(27)16-8-6-5-7-9-16)19(30-13(2)24)21(32-15(4)26)20(18)31-14(3)25/h5-10,18-21H,11H2,1-4H3
InChIKeyDNKKICSBPVSNIP-UHFFFAOYSA-N
MW448.42 g/mol
LogP1.51
Rot. Bonds7

About (3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate

(3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate (PubChem CID 131753163) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is (3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate.

Molecular Properties

Compound Name(3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate
PubChem CID131753163
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name(3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate
SMILESCC(=O)OC1C=C(COC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H24O10/c1-12(23)29-18-10-17(11-28-22(27)16-8-6-5-7-9-16)19(30-13(2)24)21(32-15(4)26)20(18)31-14(3)25/h5-10,18-21H,11H2,1-4H3
InChIKeyDNKKICSBPVSNIP-UHFFFAOYSA-N
XLogP1.51
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate?
The IUPAC name of (3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate (CID 131753163) is (3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate.
What is the SMILES notation for (3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate?
The canonical SMILES for (3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate is CC(=O)OC1C=C(COC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate?
The InChIKey is DNKKICSBPVSNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O10/c1-12(23)29-18-10-17(11-28-22(27)16-8-6-5-7-9-16)19(30-13(2)24)21(32-15(4)26)20(18)31-14(3)25/h5-10,18-21H,11H2,1-4H3.
What are the key properties of (3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate?
(3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate has a molecular weight of 448.42 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate is sourced from PubChem (CID 131753163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).