methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate

C22H33NO3 — CID 123845857

IUPACmethyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate
SMILESCOC(=O)C(=CCCC1C2(CCC3C(C)(C)CCCC31C)CO2)CC#N
InChIInChI=1S/C22H33NO3/c1-20(2)11-6-12-21(3)17(20)9-13-22(15-26-22)18(21)8-5-7-16(10-14-23)19(24)25-4/h7,17-18H,5-6,8-13,15H2,1-4H3
InChIKeyUTYZUQCWQHPSFH-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.79
Rot. Bonds5

About methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate

methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate (PubChem CID 123845857) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate
PubChem CID123845857
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Namemethyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate
SMILESCOC(=O)C(=CCCC1C2(CCC3C(C)(C)CCCC31C)CO2)CC#N
InChIInChI=1S/C22H33NO3/c1-20(2)11-6-12-21(3)17(20)9-13-22(15-26-22)18(21)8-5-7-16(10-14-23)19(24)25-4/h7,17-18H,5-6,8-13,15H2,1-4H3
InChIKeyUTYZUQCWQHPSFH-UHFFFAOYSA-N
XLogP4.79
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate with MolForge

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Related Compounds

methyl (E)-4-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate
CID 162926987
(4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]
CID 100923260
(2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial
CID 5316650
dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate
CID 123534338
methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate
CID 10881698
[(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate
CID 162967159
4,4,8,8a-tetramethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]
CID 91196169
[2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate
CID 78292129
3-O-[5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] 1-O-methyl propanedioate
CID 162921416
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
[(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162994762
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate?
The IUPAC name of methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate (CID 123845857) is methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate.
What is the SMILES notation for methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate?
The canonical SMILES for methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate is COC(=O)C(=CCCC1C2(CCC3C(C)(C)CCCC31C)CO2)CC#N.
What is the InChIKey of methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate?
The InChIKey is UTYZUQCWQHPSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-20(2)11-6-12-21(3)17(20)9-13-22(15-26-22)18(21)8-5-7-16(10-14-23)19(24)25-4/h7,17-18H,5-6,8-13,15H2,1-4H3.
What are the key properties of methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate?
methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate has a molecular weight of 359.51 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate is sourced from PubChem (CID 123845857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).