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

C17H24O4 — CID 135068046

IUPACdiethyl (3aR,7R)-7-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C[C@H](C)CC=C[C@H]2C1
InChIInChI=1S/C17H24O4/c1-4-20-15(18)17(16(19)21-5-2)10-13-8-6-7-12(3)9-14(13)11-17/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyYKGZAMZZUAYKGQ-OLZOCXBDSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds4

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

diethyl (3aR,7R)-7-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 135068046) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl (3aR,7R)-7-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,7R)-7-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
PubChem CID135068046
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl (3aR,7R)-7-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C[C@H](C)CC=C[C@H]2C1
InChIInChI=1S/C17H24O4/c1-4-20-15(18)17(16(19)21-5-2)10-13-8-6-7-12(3)9-14(13)11-17/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyYKGZAMZZUAYKGQ-OLZOCXBDSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
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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Diethyl cyclohept-3-ene-1,1-dicarboxylate
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Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Diethyl 4-ethenyl-5-methyl-3-methylidenecyclohept-4-ene-1,1-dicarboxylate
CID 11709095
diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198583
dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
Diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate
CID 10539847
Diethyl 3-methylcyclohept-3-ene-1,1-dicarboxylate
CID 10658602

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,7R)-7-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aR,7R)-7-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (CID 135068046) is diethyl (3aR,7R)-7-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aR,7R)-7-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aR,7R)-7-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C[C@H](C)CC=C[C@H]2C1.
What is the InChIKey of diethyl (3aR,7R)-7-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is YKGZAMZZUAYKGQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-20-15(18)17(16(19)21-5-2)10-13-8-6-7-12(3)9-14(13)11-17/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of diethyl (3aR,7R)-7-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
diethyl (3aR,7R)-7-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,7R)-7-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 135068046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).