diethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate

C32H36O5 — CID 71663386

IUPACdiethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate
SMILESCCCCC1=C2C(=C(c3ccccc3)C(=O)[C@@H]2c2ccccc2)CC(C(=O)OCC)(C(=O)OCC)CC1
InChIInChI=1S/C32H36O5/c1-4-7-14-24-19-20-32(30(34)36-5-2,31(35)37-6-3)21-25-26(24)28(23-17-12-9-13-18-23)29(33)27(25)22-15-10-8-11-16-22/h8-13,15-18,28H,4-7,14,19-21H2,1-3H3/t28-/m1/s1
InChIKeyOXCUMQAUYWZJKF-MUUNZHRXSA-N
MW500.64 g/mol
LogP6.59
Rot. Bonds9

About diethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate

diethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate (PubChem CID 71663386) has the molecular formula C32H36O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is diethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate
PubChem CID71663386
Molecular FormulaC32H36O5
Molecular Weight500.64 g/mol
Exact Mass500.26
IUPAC Namediethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate
SMILESCCCCC1=C2C(=C(c3ccccc3)C(=O)[C@@H]2c2ccccc2)CC(C(=O)OCC)(C(=O)OCC)CC1
InChIInChI=1S/C32H36O5/c1-4-7-14-24-19-20-32(30(34)36-5-2,31(35)37-6-3)21-25-26(24)28(23-17-12-9-13-18-23)29(33)27(25)22-15-10-8-11-16-22/h8-13,15-18,28H,4-7,14,19-21H2,1-3H3/t28-/m1/s1
InChIKeyOXCUMQAUYWZJKF-MUUNZHRXSA-N
XLogP6.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate?
The IUPAC name of diethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate (CID 71663386) is diethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate.
What is the SMILES notation for diethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate?
The canonical SMILES for diethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate is CCCCC1=C2C(=C(c3ccccc3)C(=O)[C@@H]2c2ccccc2)CC(C(=O)OCC)(C(=O)OCC)CC1.
What is the InChIKey of diethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate?
The InChIKey is OXCUMQAUYWZJKF-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H36O5/c1-4-7-14-24-19-20-32(30(34)36-5-2,31(35)37-6-3)21-25-26(24)28(23-17-12-9-13-18-23)29(33)27(25)22-15-10-8-11-16-22/h8-13,15-18,28H,4-7,14,19-21H2,1-3H3/t28-/m1/s1.
What are the key properties of diethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate?
diethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate has a molecular weight of 500.64 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R)-8-butyl-2-oxo-1,3-diphenyl-1,4,6,7-tetrahydroazulene-5,5-dicarboxylate is sourced from PubChem (CID 71663386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).