methyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate

C16H24O4 — CID 11097941

IUPACmethyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate
SMILESCOC(=O)[C@]12CC(C)(C)C[C@H]1CC(C)=CC21OCCO1
InChIInChI=1S/C16H24O4/c1-11-7-12-9-14(2,3)10-15(12,13(17)18-4)16(8-11)19-5-6-20-16/h8,12H,5-7,9-10H2,1-4H3/t12-,15+/m1/s1
InChIKeyBKFSXFKQSAXTME-DOMZBBRYSA-N
MW280.36 g/mol
LogP2.68
Rot. Bonds1

About methyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate

methyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate (PubChem CID 11097941) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate
PubChem CID11097941
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate
SMILESCOC(=O)[C@]12CC(C)(C)C[C@H]1CC(C)=CC21OCCO1
InChIInChI=1S/C16H24O4/c1-11-7-12-9-14(2,3)10-15(12,13(17)18-4)16(8-11)19-5-6-20-16/h8,12H,5-7,9-10H2,1-4H3/t12-,15+/m1/s1
InChIKeyBKFSXFKQSAXTME-DOMZBBRYSA-N
XLogP2.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Spirotubipolide
CID 44576226
[(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate
CID 23426587
(1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one
CID 51003024
dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate
CID 139257450
[(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate
CID 162403396
2'-(2,4-dimethyl-3-oxopentan-2-yl)-4',4',6',6'-tetramethylspiro[1,3-dioxolane-2,7'-1H-indene]-5'-one
CID 10713564
2'-(2,4-dimethyl-3-oxopentan-2-yl)-4',4',6',6'-tetramethylspiro[1,3-dioxolane-2,7'-3H-indene]-5'-one
CID 10784768
diethyl 2-[(3R,5S,6S,7R,8R)-7,8-bis(methoxymethoxy)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propanedioate
CID 21770477
methyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate
CID 117908016
methyl 1',2',4,5-tetramethylspiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylate
CID 134509276
methyl (5R)-5-[(3R,3aR,5aS,9aS,9bS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,6,6-trimethyl-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]hexanoate
CID 176154913
Methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate
CID 5255032

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate?
The IUPAC name of methyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate (CID 11097941) is methyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate.
What is the SMILES notation for methyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate?
The canonical SMILES for methyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate is COC(=O)[C@]12CC(C)(C)C[C@H]1CC(C)=CC21OCCO1.
What is the InChIKey of methyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate?
The InChIKey is BKFSXFKQSAXTME-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H24O4/c1-11-7-12-9-14(2,3)10-15(12,13(17)18-4)16(8-11)19-5-6-20-16/h8,12H,5-7,9-10H2,1-4H3/t12-,15+/m1/s1.
What are the key properties of methyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate?
methyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aS)-2,2,6-trimethylspiro[1,3,7,7a-tetrahydroindene-4,2'-1,3-dioxolane]-3a-carboxylate is sourced from PubChem (CID 11097941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).