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

C17H22O4 — CID 163024506

IUPAC(1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl) acetate
SMILESCC(=O)OC1C2C=C(C=O)C3(C=O)CC3(C)C2CC1(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
InChIKeyXEVZGDZYMOUHQH-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.31
Rot. Bonds3

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

(1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl) acetate (PubChem CID 163024506) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl) acetate.

Molecular Properties

Compound Name(1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl) acetate
PubChem CID163024506
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl) acetate
SMILESCC(=O)OC1C2C=C(C=O)C3(C=O)CC3(C)C2CC1(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
InChIKeyXEVZGDZYMOUHQH-UHFFFAOYSA-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 (1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl) acetate?
The IUPAC name of (1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl) acetate (CID 163024506) is (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 (1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl) acetate?
The canonical SMILES for (1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl) acetate is CC(=O)OC1C2C=C(C=O)C3(C=O)CC3(C)C2CC1(C)C.
What is the InChIKey of (1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl) acetate?
The InChIKey is XEVZGDZYMOUHQH-UHFFFAOYSA-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.
What are the key properties of (1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl) acetate?
(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 (1a,2-diformyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-yl) acetate is sourced from PubChem (CID 163024506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).