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

C16H20O4 — CID 15625101

IUPACmethyl (1aS,3aR,6aR,6bR)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate
SMILESCOC(=O)[C@@]12C[C@]1(C=O)C(C=O)=C[C@H]1CC(C)(C)C[C@H]12
InChIInChI=1S/C16H20O4/c1-14(2)5-10-4-11(7-17)15(9-18)8-16(15,12(10)6-14)13(19)20-3/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,15-,16-/m0/s1
InChIKeyWWEGKHYWESCXOK-VVBGDLBDSA-N
MW276.33 g/mol
LogP1.93
Rot. Bonds3

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

methyl (1aS,3aR,6aR,6bR)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate (PubChem CID 15625101) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl (1aS,3aR,6aR,6bR)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate.

Molecular Properties

Compound Namemethyl (1aS,3aR,6aR,6bR)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate
PubChem CID15625101
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl (1aS,3aR,6aR,6bR)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate
SMILESCOC(=O)[C@@]12C[C@]1(C=O)C(C=O)=C[C@H]1CC(C)(C)C[C@H]12
InChIInChI=1S/C16H20O4/c1-14(2)5-10-4-11(7-17)15(9-18)8-16(15,12(10)6-14)13(19)20-3/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,15-,16-/m0/s1
InChIKeyWWEGKHYWESCXOK-VVBGDLBDSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1aS,3aR,6aR,6bR)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate?
The IUPAC name of methyl (1aS,3aR,6aR,6bR)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate (CID 15625101) is methyl (1aS,3aR,6aR,6bR)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate.
What is the SMILES notation for methyl (1aS,3aR,6aR,6bR)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate?
The canonical SMILES for methyl (1aS,3aR,6aR,6bR)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate is COC(=O)[C@@]12C[C@]1(C=O)C(C=O)=C[C@H]1CC(C)(C)C[C@H]12.
What is the InChIKey of methyl (1aS,3aR,6aR,6bR)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate?
The InChIKey is WWEGKHYWESCXOK-VVBGDLBDSA-N. The full InChI is InChI=1S/C16H20O4/c1-14(2)5-10-4-11(7-17)15(9-18)8-16(15,12(10)6-14)13(19)20-3/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,15-,16-/m0/s1.
What are the key properties of methyl (1aS,3aR,6aR,6bR)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate?
methyl (1aS,3aR,6aR,6bR)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aS,3aR,6aR,6bR)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate is sourced from PubChem (CID 15625101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).