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

C15H22O4 — CID 10989198

IUPACmethyl (3'aS,7'aR)-6'-ethylspiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-4'-carboxylate
SMILESCCC1=CC(C(=O)OC)[C@H]2CCC3(OCCO3)[C@@H]2C1
InChIInChI=1S/C15H22O4/c1-3-10-8-12(14(16)17-2)11-4-5-15(13(11)9-10)18-6-7-19-15/h8,11-13H,3-7,9H2,1-2H3/t11-,12?,13-/m1/s1
InChIKeyWOIILWKKCMCWPE-LKOMHFJYSA-N
MW266.34 g/mol
LogP2.29
Rot. Bonds2

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

methyl (3'aS,7'aR)-6'-ethylspiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-4'-carboxylate (PubChem CID 10989198) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl (3'aS,7'aR)-6'-ethylspiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-4'-carboxylate.

Molecular Properties

Compound Namemethyl (3'aS,7'aR)-6'-ethylspiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-4'-carboxylate
PubChem CID10989198
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl (3'aS,7'aR)-6'-ethylspiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-4'-carboxylate
SMILESCCC1=CC(C(=O)OC)[C@H]2CCC3(OCCO3)[C@@H]2C1
InChIInChI=1S/C15H22O4/c1-3-10-8-12(14(16)17-2)11-4-5-15(13(11)9-10)18-6-7-19-15/h8,11-13H,3-7,9H2,1-2H3/t11-,12?,13-/m1/s1
InChIKeyWOIILWKKCMCWPE-LKOMHFJYSA-N
XLogP2.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.29
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

methyl 2-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10801860
methyl 2-[(8R,9R)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10681510
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 11120530
ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate
CID 11322661
methyl 2-[(8R,9R)-9-[(2E)-penta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369012
methyl 2-[(8R,9R)-9-[(E)-4-oxopent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369017
methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369022
methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369023
methyl (Z)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 134898412
methyl 2-[(8R,9R)-9-[(E)-5,5-dimethylhex-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 134983430
methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101133852
Methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 85231002

Frequently Asked Questions

What is the IUPAC name of methyl (3'aS,7'aR)-6'-ethylspiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-4'-carboxylate?
The IUPAC name of methyl (3'aS,7'aR)-6'-ethylspiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-4'-carboxylate (CID 10989198) is methyl (3'aS,7'aR)-6'-ethylspiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-4'-carboxylate.
What is the SMILES notation for methyl (3'aS,7'aR)-6'-ethylspiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-4'-carboxylate?
The canonical SMILES for methyl (3'aS,7'aR)-6'-ethylspiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-4'-carboxylate is CCC1=CC(C(=O)OC)[C@H]2CCC3(OCCO3)[C@@H]2C1.
What is the InChIKey of methyl (3'aS,7'aR)-6'-ethylspiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-4'-carboxylate?
The InChIKey is WOIILWKKCMCWPE-LKOMHFJYSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-10-8-12(14(16)17-2)11-4-5-15(13(11)9-10)18-6-7-19-15/h8,11-13H,3-7,9H2,1-2H3/t11-,12?,13-/m1/s1.
What are the key properties of methyl (3'aS,7'aR)-6'-ethylspiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-4'-carboxylate?
methyl (3'aS,7'aR)-6'-ethylspiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-4'-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3'aS,7'aR)-6'-ethylspiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-4'-carboxylate is sourced from PubChem (CID 10989198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).