trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate

C17H22O6 — CID 10969312

IUPACtrimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate
SMILESCOC(=O)[C@H]1CC=C[C@H]2CC(C(=O)OC)(C(=O)OC)CC2=C1C
InChIInChI=1S/C17H22O6/c1-10-12(14(18)21-2)7-5-6-11-8-17(9-13(10)11,15(19)22-3)16(20)23-4/h5-6,11-12H,7-9H2,1-4H3/t11-,12-/m0/s1
InChIKeyKLIYBYIGQMAGJQ-RYUDHWBXSA-N
MW322.36 g/mol
LogP1.79
Rot. Bonds3

About trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate

trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate (PubChem CID 10969312) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate
PubChem CID10969312
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Nametrimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate
SMILESCOC(=O)[C@H]1CC=C[C@H]2CC(C(=O)OC)(C(=O)OC)CC2=C1C
InChIInChI=1S/C17H22O6/c1-10-12(14(18)21-2)7-5-6-11-8-17(9-13(10)11,15(19)22-3)16(20)23-4/h5-6,11-12H,7-9H2,1-4H3/t11-,12-/m0/s1
InChIKeyKLIYBYIGQMAGJQ-RYUDHWBXSA-N
XLogP1.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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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Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
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dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
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2-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
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Diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
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diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
CID 10923888
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11043232
Dimethyl 3-(cyclohexylidenemethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
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dimethyl (3aS,6R)-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate?
The IUPAC name of trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate (CID 10969312) is trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate.
What is the SMILES notation for trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate?
The canonical SMILES for trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate is COC(=O)[C@H]1CC=C[C@H]2CC(C(=O)OC)(C(=O)OC)CC2=C1C.
What is the InChIKey of trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate?
The InChIKey is KLIYBYIGQMAGJQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22O6/c1-10-12(14(18)21-2)7-5-6-11-8-17(9-13(10)11,15(19)22-3)16(20)23-4/h5-6,11-12H,7-9H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate?
trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate is sourced from PubChem (CID 10969312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).