3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal

C17H24O4 — CID 53341829

IUPAC3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal
SMILESC=CC[C@]12C(=CC(=O)[C@@H]1CCC=O)CCC[C@H]2OCOC
InChIInChI=1S/C17H24O4/c1-3-9-17-13(6-4-8-16(17)21-12-20-2)11-15(19)14(17)7-5-10-18/h3,10-11,14,16H,1,4-9,12H2,2H3/t14-,16+,17-/m0/s1
InChIKeyFXVVQJNOVKEOTK-UAGQMJEPSA-N
MW292.37 g/mol
LogP2.83
Rot. Bonds8

About 3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal

3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal (PubChem CID 53341829) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is 3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal.

Molecular Properties

Compound Name3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal
PubChem CID53341829
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal
SMILESC=CC[C@]12C(=CC(=O)[C@@H]1CCC=O)CCC[C@H]2OCOC
InChIInChI=1S/C17H24O4/c1-3-9-17-13(6-4-8-16(17)21-12-20-2)11-15(19)14(17)7-5-10-18/h3,10-11,14,16H,1,4-9,12H2,2H3/t14-,16+,17-/m0/s1
InChIKeyFXVVQJNOVKEOTK-UAGQMJEPSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal?
The IUPAC name of 3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal (CID 53341829) is 3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal.
What is the SMILES notation for 3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal?
The canonical SMILES for 3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal is C=CC[C@]12C(=CC(=O)[C@@H]1CCC=O)CCC[C@H]2OCOC.
What is the InChIKey of 3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal?
The InChIKey is FXVVQJNOVKEOTK-UAGQMJEPSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-9-17-13(6-4-8-16(17)21-12-20-2)11-15(19)14(17)7-5-10-18/h3,10-11,14,16H,1,4-9,12H2,2H3/t14-,16+,17-/m0/s1.
What are the key properties of 3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal?
3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal has a molecular weight of 292.37 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal is sourced from PubChem (CID 53341829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).