methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate

C19H26O6 — CID 53343984

IUPACmethyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate
SMILESC=CC[C@]12C(=CC(=O)[C@]1(CCC=O)C(=O)OC)CCC[C@H]2OCOC
InChIInChI=1S/C19H26O6/c1-4-9-18-14(7-5-8-16(18)25-13-23-2)12-15(21)19(18,10-6-11-20)17(22)24-3/h4,11-12,16H,1,5-10,13H2,2-3H3/t16-,18-,19-/m1/s1
InChIKeyKWBNJHQAXZVRAX-BHIYHBOVSA-N
MW350.41 g/mol
LogP2.37
Rot. Bonds9

About methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate

methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate (PubChem CID 53343984) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate
PubChem CID53343984
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Namemethyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate
SMILESC=CC[C@]12C(=CC(=O)[C@]1(CCC=O)C(=O)OC)CCC[C@H]2OCOC
InChIInChI=1S/C19H26O6/c1-4-9-18-14(7-5-8-16(18)25-13-23-2)12-15(21)19(18,10-6-11-20)17(22)24-3/h4,11-12,16H,1,5-10,13H2,2-3H3/t16-,18-,19-/m1/s1
InChIKeyKWBNJHQAXZVRAX-BHIYHBOVSA-N
XLogP2.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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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Related Compounds

(3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10038451
trans-(2S,3R)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53341825
trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53343978
dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate
CID 11110260
methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11806001
dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate
CID 11002034
methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate
CID 45098783
methyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate
CID 102445247
methyl 2-(3-oxopropyl)pyrrolidine-2-carboxylate
CID 88978022
methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
CID 70446743
(3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 68967365
ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11107046

Frequently Asked Questions

What is the IUPAC name of methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate?
The IUPAC name of methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate (CID 53343984) is methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate.
What is the SMILES notation for methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate?
The canonical SMILES for methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate is C=CC[C@]12C(=CC(=O)[C@]1(CCC=O)C(=O)OC)CCC[C@H]2OCOC.
What is the InChIKey of methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate?
The InChIKey is KWBNJHQAXZVRAX-BHIYHBOVSA-N. The full InChI is InChI=1S/C19H26O6/c1-4-9-18-14(7-5-8-16(18)25-13-23-2)12-15(21)19(18,10-6-11-20)17(22)24-3/h4,11-12,16H,1,5-10,13H2,2-3H3/t16-,18-,19-/m1/s1.
What are the key properties of methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate?
methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate has a molecular weight of 350.41 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate is sourced from PubChem (CID 53343984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).