methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate

C21H30O3 — CID 162912735

IUPACmethyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate
SMILESC=C1C[C@@]2(CC[C@H]3C(C)=CCC[C@@]3(C)C(=O)OC)C[C@@H]1CCC2=O
InChIInChI=1S/C21H30O3/c1-14-6-5-10-20(3,19(23)24-4)17(14)9-11-21-12-15(2)16(13-21)7-8-18(21)22/h6,16-17H,2,5,7-13H2,1,3-4H3/t16-,17-,20+,21-/m0/s1
InChIKeyNUOVUYJGGZJZBZ-PZBISTMVSA-N
MW330.47 g/mol
LogP4.62
Rot. Bonds4

About methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate

methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate (PubChem CID 162912735) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate
PubChem CID162912735
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate
SMILESC=C1C[C@@]2(CC[C@H]3C(C)=CCC[C@@]3(C)C(=O)OC)C[C@@H]1CCC2=O
InChIInChI=1S/C21H30O3/c1-14-6-5-10-20(3,19(23)24-4)17(14)9-11-21-12-15(2)16(13-21)7-8-18(21)22/h6,16-17H,2,5,7-13H2,1,3-4H3/t16-,17-,20+,21-/m0/s1
InChIKeyNUOVUYJGGZJZBZ-PZBISTMVSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

methyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
CID 25158174
Labd-7-en-15-oic acid, methyl ester
CID 605617
Grandiflorenic acid methyl ester
CID 21629317
Labd-7-en-15-oic acid, 6-oxo-, methyl ester
CID 630546
methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate
CID 13918489
methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
methyl (3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 163039848
17-Acetoxy-mulin-9(11),13(14)-dien-20-oic acid n-propyl ester
CID 49773956
Pregna-4,9(11)-diene-3-one-20-carboxylic acid methyl ester
CID 146681586
Methyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate
CID 163617410
Methyl 7-methylspiro[4.5]dec-7-ene-6-carboxylate
CID 68724110
3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate
CID 10540425

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate (CID 162912735) is methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate is C=C1C[C@@]2(CC[C@H]3C(C)=CCC[C@@]3(C)C(=O)OC)C[C@@H]1CCC2=O.
What is the InChIKey of methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is NUOVUYJGGZJZBZ-PZBISTMVSA-N. The full InChI is InChI=1S/C21H30O3/c1-14-6-5-10-20(3,19(23)24-4)17(14)9-11-21-12-15(2)16(13-21)7-8-18(21)22/h6,16-17H,2,5,7-13H2,1,3-4H3/t16-,17-,20+,21-/m0/s1.
What are the key properties of methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate?
methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 162912735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).