methyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate

C16H18O4 — CID 162807175

IUPACmethyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate
SMILESCOC(=O)C1=C(C)C[C@H]2[C@@H]1C=C(C=O)[C@]1(C=O)C[C@]21C
InChIInChI=1S/C16H18O4/c1-9-4-12-11(13(9)14(19)20-3)5-10(6-17)16(8-18)7-15(12,16)2/h5-6,8,11-12H,4,7H2,1-3H3/t11-,12-,15+,16+/m0/s1
InChIKeyJZRNUVGRXDCPFM-YXAMBPQSSA-N
MW274.32 g/mol
LogP1.85
Rot. Bonds3

About methyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate

methyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate (PubChem CID 162807175) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate
PubChem CID162807175
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namemethyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate
SMILESCOC(=O)C1=C(C)C[C@H]2[C@@H]1C=C(C=O)[C@]1(C=O)C[C@]21C
InChIInChI=1S/C16H18O4/c1-9-4-12-11(13(9)14(19)20-3)5-10(6-17)16(8-18)7-15(12,16)2/h5-6,8,11-12H,4,7H2,1-3H3/t11-,12-,15+,16+/m0/s1
InChIKeyJZRNUVGRXDCPFM-YXAMBPQSSA-N
XLogP1.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate?
The IUPAC name of methyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate (CID 162807175) is methyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate.
What is the SMILES notation for methyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate?
The canonical SMILES for methyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate is COC(=O)C1=C(C)C[C@H]2[C@@H]1C=C(C=O)[C@]1(C=O)C[C@]21C.
What is the InChIKey of methyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate?
The InChIKey is JZRNUVGRXDCPFM-YXAMBPQSSA-N. The full InChI is InChI=1S/C16H18O4/c1-9-4-12-11(13(9)14(19)20-3)5-10(6-17)16(8-18)7-15(12,16)2/h5-6,8,11-12H,4,7H2,1-3H3/t11-,12-,15+,16+/m0/s1.
What are the key properties of methyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate?
methyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate is sourced from PubChem (CID 162807175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).