trimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate

C17H22O6 — CID 11131082

IUPACtrimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate
SMILESCOC(=O)[C@@H]1C=C[C@@H]2CC(C(=O)OC)(C(=O)OC)CC2=C(C)C1
InChIInChI=1S/C17H22O6/c1-10-7-11(14(18)21-2)5-6-12-8-17(9-13(10)12,15(19)22-3)16(20)23-4/h5-6,11-12H,7-9H2,1-4H3/t11-,12-/m1/s1
InChIKeyUOKWVYCTOQKSAT-VXGBXAGGSA-N
MW322.36 g/mol
LogP1.79
Rot. Bonds3

About trimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate

trimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate (PubChem CID 11131082) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is trimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate
PubChem CID11131082
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Nametrimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate
SMILESCOC(=O)[C@@H]1C=C[C@@H]2CC(C(=O)OC)(C(=O)OC)CC2=C(C)C1
InChIInChI=1S/C17H22O6/c1-10-7-11(14(18)21-2)5-6-12-8-17(9-13(10)12,15(19)22-3)16(20)23-4/h5-6,11-12H,7-9H2,1-4H3/t11-,12-/m1/s1
InChIKeyUOKWVYCTOQKSAT-VXGBXAGGSA-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

Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
Dimethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11009242
Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
2-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10857592
Diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
CID 10881001
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
trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate
CID 10969312
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
CID 11044544

Frequently Asked Questions

What is the IUPAC name of trimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate?
The IUPAC name of trimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate (CID 11131082) is trimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate.
What is the SMILES notation for trimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate?
The canonical SMILES for trimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate is COC(=O)[C@@H]1C=C[C@@H]2CC(C(=O)OC)(C(=O)OC)CC2=C(C)C1.
What is the InChIKey of trimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate?
The InChIKey is UOKWVYCTOQKSAT-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H22O6/c1-10-7-11(14(18)21-2)5-6-12-8-17(9-13(10)12,15(19)22-3)16(20)23-4/h5-6,11-12H,7-9H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of trimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate?
trimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-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 (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate is sourced from PubChem (CID 11131082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).