methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate

C16H20O5 — CID 13396911

IUPACmethyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate
SMILESC=CCC12CC3(CC=C1C(C(=O)OC)CC2=O)OCCO3
InChIInChI=1S/C16H20O5/c1-3-5-15-10-16(20-7-8-21-16)6-4-12(15)11(9-13(15)17)14(18)19-2/h3-4,11H,1,5-10H2,2H3
InChIKeyWGYMYOHXZWUXBO-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.77
Rot. Bonds3

About methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate

methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate (PubChem CID 13396911) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate
PubChem CID13396911
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate
SMILESC=CCC12CC3(CC=C1C(C(=O)OC)CC2=O)OCCO3
InChIInChI=1S/C16H20O5/c1-3-5-15-10-16(20-7-8-21-16)6-4-12(15)11(9-13(15)17)14(18)19-2/h3-4,11H,1,5-10H2,2H3
InChIKeyWGYMYOHXZWUXBO-UHFFFAOYSA-N
XLogP1.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate with MolForge

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Related Compounds

(1'R,3'aR,8'aS,9'S,9'aS)-9'-acetyl-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
CID 59426492
2-(3a-Methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione
CID 91235563
methyl (1R,2R)-2-methyl-5-oxo-2-[2-oxo-2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate
CID 10873150
Methyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate
CID 10905057
methyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate
CID 10916151
Methyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate
CID 10944887
dimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate
CID 11024229
(5R,6S)-6,10-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[4.5]dec-9-en-4-one
CID 11254090
ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate
CID 11897295
ethyl (1S,2R,7S,8S)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate
CID 11897296
(3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione
CID 53381344
(3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione
CID 132546192

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate?
The IUPAC name of methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate (CID 13396911) is methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate.
What is the SMILES notation for methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate?
The canonical SMILES for methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate is C=CCC12CC3(CC=C1C(C(=O)OC)CC2=O)OCCO3.
What is the InChIKey of methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate?
The InChIKey is WGYMYOHXZWUXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-3-5-15-10-16(20-7-8-21-16)6-4-12(15)11(9-13(15)17)14(18)19-2/h3-4,11H,1,5-10H2,2H3.
What are the key properties of methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate?
methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate is sourced from PubChem (CID 13396911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).