dimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate

C18H18O4 — CID 10957486

IUPACdimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate
SMILESC=C[C@H]1Cc2cccc3c2[C@]1(C(=O)OC)C=C[C@@H]3C(=O)OC
InChIInChI=1S/C18H18O4/c1-4-12-10-11-6-5-7-13-14(16(19)21-2)8-9-18(12,15(11)13)17(20)22-3/h4-9,12,14H,1,10H2,2-3H3/t12-,14-,18-/m0/s1
InChIKeyAOHUBDOWWWWOGO-YEWDVWPNSA-N
MW298.34 g/mol
LogP2.28
Rot. Bonds3

About dimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate

dimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate (PubChem CID 10957486) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is dimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate
PubChem CID10957486
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namedimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate
SMILESC=C[C@H]1Cc2cccc3c2[C@]1(C(=O)OC)C=C[C@@H]3C(=O)OC
InChIInChI=1S/C18H18O4/c1-4-12-10-11-6-5-7-13-14(16(19)21-2)8-9-18(12,15(11)13)17(20)22-3/h4-9,12,14H,1,10H2,2-3H3/t12-,14-,18-/m0/s1
InChIKeyAOHUBDOWWWWOGO-YEWDVWPNSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.28
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 2-ethenylcyclopropane-1,1-dicarboxylate
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cis-methyl (1R,2R)-1-benzamido-2-ethenylcyclopropane-1-carboxylate
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methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
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dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate?
The IUPAC name of dimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate (CID 10957486) is dimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate?
The canonical SMILES for dimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate is C=C[C@H]1Cc2cccc3c2[C@]1(C(=O)OC)C=C[C@@H]3C(=O)OC.
What is the InChIKey of dimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate?
The InChIKey is AOHUBDOWWWWOGO-YEWDVWPNSA-N. The full InChI is InChI=1S/C18H18O4/c1-4-12-10-11-6-5-7-13-14(16(19)21-2)8-9-18(12,15(11)13)17(20)22-3/h4-9,12,14H,1,10H2,2-3H3/t12-,14-,18-/m0/s1.
What are the key properties of dimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate?
dimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate is sourced from PubChem (CID 10957486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).