dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate

C14H18O4 — CID 132544218

IUPACdimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H]2CC=CC=C[C@@H]21
InChIInChI=1S/C14H18O4/c1-17-12(15)14(13(16)18-2)9-8-10-6-4-3-5-7-11(10)14/h3-5,7,10-11H,6,8-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyALAUYGVKCGFFLZ-MNOVXSKESA-N
MW250.29 g/mol
LogP1.86
Rot. Bonds2

About dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate

dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate (PubChem CID 132544218) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate
PubChem CID132544218
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namedimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H]2CC=CC=C[C@@H]21
InChIInChI=1S/C14H18O4/c1-17-12(15)14(13(16)18-2)9-8-10-6-4-3-5-7-11(10)14/h3-5,7,10-11H,6,8-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyALAUYGVKCGFFLZ-MNOVXSKESA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 102465359
(2R)-2-cyclohexa-2,4-dien-1-yl-3,3,3-trifluoro-2-methoxypropanoic acid
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dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
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CID 91089230
dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate
CID 102486519
dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate
CID 101373749
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CID 145071818
methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate
CID 159364636
dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate
CID 101373754
cyclohexa-2,4-dien-1-yl propanoate
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CID 12865894

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate (CID 132544218) is dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC[C@H]2CC=CC=C[C@@H]21.
What is the InChIKey of dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate?
The InChIKey is ALAUYGVKCGFFLZ-MNOVXSKESA-N. The full InChI is InChI=1S/C14H18O4/c1-17-12(15)14(13(16)18-2)9-8-10-6-4-3-5-7-11(10)14/h3-5,7,10-11H,6,8-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate?
dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate is sourced from PubChem (CID 132544218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).