4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C24H32O6 — CID 162953180

IUPAC4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCC(=O)OCC1CCC(C(C)CCC=C(C)C)c2cc(C(=O)O)cc(OC(C)=O)c21
InChIInChI=1S/C24H32O6/c1-14(2)7-6-8-15(3)20-10-9-18(13-29-16(4)25)23-21(20)11-19(24(27)28)12-22(23)30-17(5)26/h7,11-12,15,18,20H,6,8-10,13H2,1-5H3,(H,27,28)
InChIKeyKUKYWGGLHCZNPB-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.22
Rot. Bonds8

About 4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 162953180) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID162953180
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCC(=O)OCC1CCC(C(C)CCC=C(C)C)c2cc(C(=O)O)cc(OC(C)=O)c21
InChIInChI=1S/C24H32O6/c1-14(2)7-6-8-15(3)20-10-9-18(13-29-16(4)25)23-21(20)11-19(24(27)28)12-22(23)30-17(5)26/h7,11-12,15,18,20H,6,8-10,13H2,1-5H3,(H,27,28)
InChIKeyKUKYWGGLHCZNPB-UHFFFAOYSA-N
XLogP5.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 162953180) is 4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is CC(=O)OCC1CCC(C(C)CCC=C(C)C)c2cc(C(=O)O)cc(OC(C)=O)c21.
What is the InChIKey of 4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is KUKYWGGLHCZNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O6/c1-14(2)7-6-8-15(3)20-10-9-18(13-29-16(4)25)23-21(20)11-19(24(27)28)12-22(23)30-17(5)26/h7,11-12,15,18,20H,6,8-10,13H2,1-5H3,(H,27,28).
What are the key properties of 4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 416.51 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 162953180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).