methyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate

C15H22O4 — CID 10978392

IUPACmethyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate
SMILESCOC(=O)C[C@H]1CC=C2CC3(CC[C@@]21C)OCCO3
InChIInChI=1S/C15H22O4/c1-14-5-6-15(18-7-8-19-15)10-12(14)4-3-11(14)9-13(16)17-2/h4,11H,3,5-10H2,1-2H3/t11-,14-/m1/s1
InChIKeyIMLWPPFMNJGOEW-BXUZGUMPSA-N
MW266.34 g/mol
LogP2.43
Rot. Bonds2

About methyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate

methyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate (PubChem CID 10978392) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate
PubChem CID10978392
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate
SMILESCOC(=O)C[C@H]1CC=C2CC3(CC[C@@]21C)OCCO3
InChIInChI=1S/C15H22O4/c1-14-5-6-15(18-7-8-19-15)10-12(14)4-3-11(14)9-13(16)17-2/h4,11H,3,5-10H2,1-2H3/t11-,14-/m1/s1
InChIKeyIMLWPPFMNJGOEW-BXUZGUMPSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate?
The IUPAC name of methyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate (CID 10978392) is methyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate.
What is the SMILES notation for methyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate?
The canonical SMILES for methyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate is COC(=O)C[C@H]1CC=C2CC3(CC[C@@]21C)OCCO3.
What is the InChIKey of methyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate?
The InChIKey is IMLWPPFMNJGOEW-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H22O4/c1-14-5-6-15(18-7-8-19-15)10-12(14)4-3-11(14)9-13(16)17-2/h4,11H,3,5-10H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of methyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate?
methyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate has a molecular weight of 266.34 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]acetate is sourced from PubChem (CID 10978392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).