dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

C17H22O5 — CID 102398094

IUPACdimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C[C@@H](C(C)=O)C=C[C@@H]2C1
InChIInChI=1S/C17H22O5/c1-10-7-12(11(2)18)5-6-13-8-17(9-14(10)13,15(19)21-3)16(20)22-4/h5-6,12-13H,7-9H2,1-4H3/t12-,13+/m0/s1
InChIKeyMOSLKDDUDXWWTI-QWHCGFSZSA-N
MW306.36 g/mol
LogP2.21
Rot. Bonds3

About dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 102398094) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
PubChem CID102398094
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namedimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C[C@@H](C(C)=O)C=C[C@@H]2C1
InChIInChI=1S/C17H22O5/c1-10-7-12(11(2)18)5-6-13-8-17(9-14(10)13,15(19)21-3)16(20)22-4/h5-6,12-13H,7-9H2,1-4H3/t12-,13+/m0/s1
InChIKeyMOSLKDDUDXWWTI-QWHCGFSZSA-N
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (CID 102398094) is dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)C[C@@H](C(C)=O)C=C[C@@H]2C1.
What is the InChIKey of dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is MOSLKDDUDXWWTI-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22O5/c1-10-7-12(11(2)18)5-6-13-8-17(9-14(10)13,15(19)21-3)16(20)22-4/h5-6,12-13H,7-9H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 102398094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).