methyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate

C15H21NO4 — CID 146260817

IUPACmethyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)CC[C@@]2(C#N)CCC3(OCCO3)[C@@H]12
InChIInChI=1S/C15H21NO4/c1-10-3-4-14(9-16)5-6-15(19-7-8-20-15)12(14)11(10)13(17)18-2/h10-12H,3-8H2,1-2H3/t10-,11-,12+,14+/m1/s1
InChIKeyIEJGHISRZDXWLM-NMKXLXIOSA-N
MW279.34 g/mol
LogP1.87
Rot. Bonds1

About methyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate

methyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate (PubChem CID 146260817) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate.

Molecular Properties

Compound Namemethyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate
PubChem CID146260817
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)CC[C@@]2(C#N)CCC3(OCCO3)[C@@H]12
InChIInChI=1S/C15H21NO4/c1-10-3-4-14(9-16)5-6-15(19-7-8-20-15)12(14)11(10)13(17)18-2/h10-12H,3-8H2,1-2H3/t10-,11-,12+,14+/m1/s1
InChIKeyIEJGHISRZDXWLM-NMKXLXIOSA-N
XLogP1.87
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate?
The IUPAC name of methyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate (CID 146260817) is methyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate.
What is the SMILES notation for methyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate?
The canonical SMILES for methyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate is COC(=O)[C@@H]1[C@H](C)CC[C@@]2(C#N)CCC3(OCCO3)[C@@H]12.
What is the InChIKey of methyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate?
The InChIKey is IEJGHISRZDXWLM-NMKXLXIOSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-3-4-14(9-16)5-6-15(19-7-8-20-15)12(14)11(10)13(17)18-2/h10-12H,3-8H2,1-2H3/t10-,11-,12+,14+/m1/s1.
What are the key properties of methyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate?
methyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3'aS,4'R,5'R,7'aR)-7'a-cyano-5'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carboxylate is sourced from PubChem (CID 146260817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).