methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate

C16H23NO4 — CID 134961660

IUPACmethyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H](C)CC[C@@]2(C#N)CCC3(OCCO3)[C@H]21
InChIInChI=1S/C16H23NO4/c1-11-4-5-15(10-17)6-7-16(20-8-9-21-16)12(15)14(11,2)13(18)19-3/h11-12H,4-9H2,1-3H3/t11-,12+,14-,15+/m1/s1
InChIKeySQIYOZIDNMRMFE-OSRDXIQISA-N
MW293.36 g/mol
LogP2.26
Rot. Bonds1

About methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate

methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate (PubChem CID 134961660) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate
PubChem CID134961660
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H](C)CC[C@@]2(C#N)CCC3(OCCO3)[C@H]21
InChIInChI=1S/C16H23NO4/c1-11-4-5-15(10-17)6-7-16(20-8-9-21-16)12(15)14(11,2)13(18)19-3/h11-12H,4-9H2,1-3H3/t11-,12+,14-,15+/m1/s1
InChIKeySQIYOZIDNMRMFE-OSRDXIQISA-N
XLogP2.26
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate?
The IUPAC name of methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate (CID 134961660) is methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate.
What is the SMILES notation for methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate?
The canonical SMILES for methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate is COC(=O)[C@]1(C)[C@H](C)CC[C@@]2(C#N)CCC3(OCCO3)[C@H]21.
What is the InChIKey of methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate?
The InChIKey is SQIYOZIDNMRMFE-OSRDXIQISA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-4-5-15(10-17)6-7-16(20-8-9-21-16)12(15)14(11,2)13(18)19-3/h11-12H,4-9H2,1-3H3/t11-,12+,14-,15+/m1/s1.
What are the key properties of methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate?
methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate is sourced from PubChem (CID 134961660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).