dimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate

C15H19ClO4 — CID 14934547

IUPACdimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@H](Cl)C=C[C@H]12
InChIInChI=1S/C15H19ClO4/c1-4-9-8-15(13(17)19-2,14(18)20-3)12-7-10(16)5-6-11(9)12/h4-6,9-12H,1,7-8H2,2-3H3/t9-,10-,11-,12-/m1/s1
InChIKeyZOJYPPFSPAPQTM-DDHJBXDOSA-N
MW298.77 g/mol
LogP2.32
Rot. Bonds3

About dimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate

dimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate (PubChem CID 14934547) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is dimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate
PubChem CID14934547
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Namedimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@H](Cl)C=C[C@H]12
InChIInChI=1S/C15H19ClO4/c1-4-9-8-15(13(17)19-2,14(18)20-3)12-7-10(16)5-6-11(9)12/h4-6,9-12H,1,7-8H2,2-3H3/t9-,10-,11-,12-/m1/s1
InChIKeyZOJYPPFSPAPQTM-DDHJBXDOSA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate (CID 14934547) is dimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@H](Cl)C=C[C@H]12.
What is the InChIKey of dimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The InChIKey is ZOJYPPFSPAPQTM-DDHJBXDOSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-4-9-8-15(13(17)19-2,14(18)20-3)12-7-10(16)5-6-11(9)12/h4-6,9-12H,1,7-8H2,2-3H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of dimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate?
dimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate has a molecular weight of 298.77 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 14934547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).