(3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate

C22H22O6 — CID 44532171

IUPAC(3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1c(C2C=CCCC2)c(OC(C)=O)c2ccccc2c1OC(C)=O
InChIInChI=1S/C22H22O6/c1-13(23)26-20-17-11-7-8-12-18(17)21(27-14(2)24)22(28-15(3)25)19(20)16-9-5-4-6-10-16/h5,7-9,11-12,16H,4,6,10H2,1-3H3
InChIKeyWWNDGWFFIZIFHX-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.44
Rot. Bonds4

About (3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate

(3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate (PubChem CID 44532171) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate
PubChem CID44532171
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1c(C2C=CCCC2)c(OC(C)=O)c2ccccc2c1OC(C)=O
InChIInChI=1S/C22H22O6/c1-13(23)26-20-17-11-7-8-12-18(17)21(27-14(2)24)22(28-15(3)25)19(20)16-9-5-4-6-10-16/h5,7-9,11-12,16H,4,6,10H2,1-3H3
InChIKeyWWNDGWFFIZIFHX-UHFFFAOYSA-N
XLogP4.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate?
The IUPAC name of (3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate (CID 44532171) is (3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate.
What is the SMILES notation for (3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate?
The canonical SMILES for (3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate is CC(=O)Oc1c(C2C=CCCC2)c(OC(C)=O)c2ccccc2c1OC(C)=O.
What is the InChIKey of (3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate?
The InChIKey is WWNDGWFFIZIFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-13(23)26-20-17-11-7-8-12-18(17)21(27-14(2)24)22(28-15(3)25)19(20)16-9-5-4-6-10-16/h5,7-9,11-12,16H,4,6,10H2,1-3H3.
What are the key properties of (3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate?
(3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate has a molecular weight of 382.41 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate is sourced from PubChem (CID 44532171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).