diethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

C22H26O4 — CID 135068981

IUPACdiethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C[C@H](c3ccccc3)CC=C[C@H]2C1
InChIInChI=1S/C22H26O4/c1-3-25-20(23)22(21(24)26-4-2)14-18-12-8-11-17(13-19(18)15-22)16-9-6-5-7-10-16/h5-10,12-13,17-18H,3-4,11,14-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyKVBAHTDAGBGNBA-MSOLQXFVSA-N
MW354.45 g/mol
LogP4.18
Rot. Bonds5

About diethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

diethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 135068981) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is diethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
PubChem CID135068981
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Namediethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C[C@H](c3ccccc3)CC=C[C@H]2C1
InChIInChI=1S/C22H26O4/c1-3-25-20(23)22(21(24)26-4-2)14-18-12-8-11-17(13-19(18)15-22)16-9-6-5-7-10-16/h5-10,12-13,17-18H,3-4,11,14-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyKVBAHTDAGBGNBA-MSOLQXFVSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 102520538
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CID 25137557
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate
CID 54763664
diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
CID 101390363
ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 90367073
trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
CID 40929952
cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate
CID 177406220

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (CID 135068981) is diethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C[C@H](c3ccccc3)CC=C[C@H]2C1.
What is the InChIKey of diethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is KVBAHTDAGBGNBA-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H26O4/c1-3-25-20(23)22(21(24)26-4-2)14-18-12-8-11-17(13-19(18)15-22)16-9-6-5-7-10-16/h5-10,12-13,17-18H,3-4,11,14-15H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of diethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
diethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 354.45 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 135068981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).