dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate

C16H22O4 — CID 135054205

IUPACdimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate
SMILESC=C1CC=C(C(=O)OC)C[C@]2(C)CC(C(=O)OC)C[C@H]12
InChIInChI=1S/C16H22O4/c1-10-5-6-11(14(17)19-3)8-16(2)9-12(7-13(10)16)15(18)20-4/h6,12-13H,1,5,7-9H2,2-4H3/t12?,13-,16-/m1/s1
InChIKeyUFYXZWJBKVAGGY-LLQOJDTPSA-N
MW278.35 g/mol
LogP2.64
Rot. Bonds2

About dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate

dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate (PubChem CID 135054205) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate
PubChem CID135054205
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate
SMILESC=C1CC=C(C(=O)OC)C[C@]2(C)CC(C(=O)OC)C[C@H]12
InChIInChI=1S/C16H22O4/c1-10-5-6-11(14(17)19-3)8-16(2)9-12(7-13(10)16)15(18)20-4/h6,12-13H,1,5,7-9H2,2-4H3/t12?,13-,16-/m1/s1
InChIKeyUFYXZWJBKVAGGY-LLQOJDTPSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 139262230
1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone
CID 139262222
methyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate
CID 139262198
methyl 5,5-dimethylcyclohexene-1-carboxylate
CID 20694542
methyl 2,2-dimethyl-3-methylidenecyclopropane-1-carboxylate
CID 45089915
dimethyl 5-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate
CID 139262226
methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
CID 162875906
methyl (2R)-2-ethyl-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 58781901
2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate
CID 141099809
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
dimethyl (3R,5R)-piperidine-3,5-dicarboxylate
CID 69137212
methyl 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 3367709

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate?
The IUPAC name of dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate (CID 135054205) is dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate?
The canonical SMILES for dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate is C=C1CC=C(C(=O)OC)C[C@]2(C)CC(C(=O)OC)C[C@H]12.
What is the InChIKey of dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate?
The InChIKey is UFYXZWJBKVAGGY-LLQOJDTPSA-N. The full InChI is InChI=1S/C16H22O4/c1-10-5-6-11(14(17)19-3)8-16(2)9-12(7-13(10)16)15(18)20-4/h6,12-13H,1,5,7-9H2,2-4H3/t12?,13-,16-/m1/s1.
What are the key properties of dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate?
dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate is sourced from PubChem (CID 135054205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).