3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate

C20H30O3 — CID 10710698

IUPAC3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate
SMILESC=C1C[C@]2(CCCOC(=O)C(C)(C)C)C[C@H]1C(=O)C[C@H]2C(=C)C
InChIInChI=1S/C20H30O3/c1-13(2)16-10-17(21)15-12-20(16,11-14(15)3)8-7-9-23-18(22)19(4,5)6/h15-16H,1,3,7-12H2,2,4-6H3/t15-,16+,20-/m1/s1
InChIKeyNBCUHWVSQOHFNV-GQIGUUNPSA-N
MW318.46 g/mol
LogP4.47
Rot. Bonds5

About 3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate

3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate (PubChem CID 10710698) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate
PubChem CID10710698
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate
SMILESC=C1C[C@]2(CCCOC(=O)C(C)(C)C)C[C@H]1C(=O)C[C@H]2C(=C)C
InChIInChI=1S/C20H30O3/c1-13(2)16-10-17(21)15-12-20(16,11-14(15)3)8-7-9-23-18(22)19(4,5)6/h15-16H,1,3,7-12H2,2,4-6H3/t15-,16+,20-/m1/s1
InChIKeyNBCUHWVSQOHFNV-GQIGUUNPSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

Kaurenoic Acid Methyl Ester
CID 529649
ent-15-Oxo-kaur-16-en-19-oic acid methyl ester
CID 453153
[(1R,4S,5S,9R,10S,13R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 44445570
Methyl kaurenoate
CID 5742847
methyl (1R,5R,9R,10S,13R)-9-methyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 44420761
methyl (1S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 24011684
(-)-Methyl kaur-16-en-19-oate
CID 3010018
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S-(3alpha,3aalpha,6alpha,8aalpha))-
CID 86739
methyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 54584858
methyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
CID 122179726
ethyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
CID 122179727
propyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
CID 122179728

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate (CID 10710698) is 3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate is C=C1C[C@]2(CCCOC(=O)C(C)(C)C)C[C@H]1C(=O)C[C@H]2C(=C)C.
What is the InChIKey of 3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate?
The InChIKey is NBCUHWVSQOHFNV-GQIGUUNPSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)16-10-17(21)15-12-20(16,11-14(15)3)8-7-9-23-18(22)19(4,5)6/h15-16H,1,3,7-12H2,2,4-6H3/t15-,16+,20-/m1/s1.
What are the key properties of 3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate?
3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate has a molecular weight of 318.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10710698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).