dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate

C15H16O4 — CID 135044942

IUPACdimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C2CCc3ccccc3C21
InChIInChI=1S/C15H16O4/c1-18-13(16)15(14(17)19-2)11-8-7-9-5-3-4-6-10(9)12(11)15/h3-6,11-12H,7-8H2,1-2H3
InChIKeyHIFNPOCAASDSCI-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.68
Rot. Bonds2

About dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate

dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate (PubChem CID 135044942) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate
PubChem CID135044942
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Namedimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C2CCc3ccccc3C21
InChIInChI=1S/C15H16O4/c1-18-13(16)15(14(17)19-2)11-8-7-9-5-3-4-6-10(9)12(11)15/h3-6,11-12H,7-8H2,1-2H3
InChIKeyHIFNPOCAASDSCI-UHFFFAOYSA-N
XLogP1.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.68
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

methyl (1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 102001294
methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate
CID 125117119
1,1-dibromo-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene
CID 12621746
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
2,3-dihydro-1H-inden-1-yl 2,2-dimethylpropanoate
CID 10262840
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-methoxyacetamide
CID 24895519
2,3-dihydro-1H-indene-1-carboxylic acid;methanol;methoxymethane;methyl 2,3-dihydro-1H-indene-1-carboxylate
CID 158912693
methyl 2-(2,3-dihydro-1H-inden-1-ylamino)propanoate
CID 60780698
2,3-dihydro-1H-inden-1-yl(methoxy)carbamic acid
CID 87438864
methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate
CID 125036000
methyl 1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate;hydrochloride
CID 91798750
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756

Frequently Asked Questions

What is the IUPAC name of dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate?
The IUPAC name of dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate (CID 135044942) is dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C2CCc3ccccc3C21.
What is the InChIKey of dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate?
The InChIKey is HIFNPOCAASDSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-18-13(16)15(14(17)19-2)11-8-7-9-5-3-4-6-10(9)12(11)15/h3-6,11-12H,7-8H2,1-2H3.
What are the key properties of dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate?
dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate is sourced from PubChem (CID 135044942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).