[(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate

C17H22O4 — CID 163024507

IUPAC[(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2CC1(C)C
InChIInChI=1S/C17H22O4/c1-10(20)21-14-12-5-11(7-18)17(9-19)8-16(17,4)13(12)6-15(14,2)3/h5,7,9,12-14H,6,8H2,1-4H3/t12-,13-,14-,16+,17+/m0/s1
InChIKeyXEVZGDZYMOUHQH-WLRQEKSISA-N
MW290.36 g/mol
LogP2.31
Rot. Bonds3

About [(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate

[(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate (PubChem CID 163024507) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate.

Molecular Properties

Compound Name[(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate
PubChem CID163024507
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2CC1(C)C
InChIInChI=1S/C17H22O4/c1-10(20)21-14-12-5-11(7-18)17(9-19)8-16(17,4)13(12)6-15(14,2)3/h5,7,9,12-14H,6,8H2,1-4H3/t12-,13-,14-,16+,17+/m0/s1
InChIKeyXEVZGDZYMOUHQH-WLRQEKSISA-N
XLogP2.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate?
The IUPAC name of [(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate (CID 163024507) is [(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate.
What is the SMILES notation for [(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate?
The canonical SMILES for [(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate is CC(=O)O[C@H]1[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2CC1(C)C.
What is the InChIKey of [(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate?
The InChIKey is XEVZGDZYMOUHQH-WLRQEKSISA-N. The full InChI is InChI=1S/C17H22O4/c1-10(20)21-14-12-5-11(7-18)17(9-19)8-16(17,4)13(12)6-15(14,2)3/h5,7,9,12-14H,6,8H2,1-4H3/t12-,13-,14-,16+,17+/m0/s1.
What are the key properties of [(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate?
[(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aS,3aS,4S,6aS,6bR)-1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl] acetate is sourced from PubChem (CID 163024507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).