dimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate

C16H22O4 — CID 135054204

IUPACdimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate
SMILESC=C1CC(C(=O)OC)=CC[C@]2(C)CC(C(=O)OC)C[C@H]12
InChIInChI=1S/C16H22O4/c1-10-7-11(14(17)19-3)5-6-16(2)9-12(8-13(10)16)15(18)20-4/h5,12-13H,1,6-9H2,2-4H3/t12?,13-,16-/m1/s1
InChIKeyQOPYIGQOALVJTN-LLQOJDTPSA-N
MW278.35 g/mol
LogP2.64
Rot. Bonds2

About dimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate

dimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate (PubChem CID 135054204) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate
PubChem CID135054204
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate
SMILESC=C1CC(C(=O)OC)=CC[C@]2(C)CC(C(=O)OC)C[C@H]12
InChIInChI=1S/C16H22O4/c1-10-7-11(14(17)19-3)5-6-16(2)9-12(8-13(10)16)15(18)20-4/h5,12-13H,1,6-9H2,2-4H3/t12?,13-,16-/m1/s1
InChIKeyQOPYIGQOALVJTN-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

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dimethyl (3aR,7R,8aS)-7-isopropyl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
CID 11087617
(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid
CID 15450496
methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
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Boesenmaxane C
CID 164610931
(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
CID 15450497
methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate
CID 71546929
(6aS,9R,9aR,9bR)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
CID 10537553
(3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid
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CID 15214779
(6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
CID 162872212
[(1R,3S,3aS,8R,8aR)-8-acetyloxy-3,6,8a-trimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-1-yl] (Z)-2-methylbut-2-enoate
CID 145963215

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate?
The IUPAC name of dimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate (CID 135054204) is dimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate?
The canonical SMILES for dimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate is C=C1CC(C(=O)OC)=CC[C@]2(C)CC(C(=O)OC)C[C@H]12.
What is the InChIKey of dimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate?
The InChIKey is QOPYIGQOALVJTN-LLQOJDTPSA-N. The full InChI is InChI=1S/C16H22O4/c1-10-7-11(14(17)19-3)5-6-16(2)9-12(8-13(10)16)15(18)20-4/h5,12-13H,1,6-9H2,2-4H3/t12?,13-,16-/m1/s1.
What are the key properties of dimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate?
dimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-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 (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate is sourced from PubChem (CID 135054204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).