dimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate

C16H21ClO4 — CID 14934553

IUPACdimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@@H]2CC[C@@H](Cl)C=C[C@H]12
InChIInChI=1S/C16H21ClO4/c1-4-10-9-16(14(18)20-2,15(19)21-3)13-8-6-11(17)5-7-12(10)13/h4-5,7,10-13H,1,6,8-9H2,2-3H3/t10-,11+,12-,13-/m1/s1
InChIKeyNWMCFLQCRJBWRR-YVECIDJPSA-N
MW312.79 g/mol
LogP2.71
Rot. Bonds3

About dimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate

dimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate (PubChem CID 14934553) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is dimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate
PubChem CID14934553
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Namedimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@@H]2CC[C@@H](Cl)C=C[C@H]12
InChIInChI=1S/C16H21ClO4/c1-4-10-9-16(14(18)20-2,15(19)21-3)13-8-6-11(17)5-7-12(10)13/h4-5,7,10-13H,1,6,8-9H2,2-3H3/t10-,11+,12-,13-/m1/s1
InChIKeyNWMCFLQCRJBWRR-YVECIDJPSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 52.71
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,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate (CID 14934553) is dimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@@H]2CC[C@@H](Cl)C=C[C@H]12.
What is the InChIKey of dimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate?
The InChIKey is NWMCFLQCRJBWRR-YVECIDJPSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-4-10-9-16(14(18)20-2,15(19)21-3)13-8-6-11(17)5-7-12(10)13/h4-5,7,10-13H,1,6,8-9H2,2-3H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of dimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate?
dimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate has a molecular weight of 312.79 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate is sourced from PubChem (CID 14934553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).