[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate

C13H20O4 — CID 14290500

IUPAC[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@H]2C=C[C@@H]1C2(OC)OC
InChIInChI=1S/C13H20O4/c1-4-5-12(14)17-11-8-9-6-7-10(11)13(9,15-2)16-3/h6-7,9-11H,4-5,8H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyRYQMYRNGQPOCPZ-VWYCJHECSA-N
MW240.30 g/mol
LogP1.89
Rot. Bonds5

About [(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate

[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate (PubChem CID 14290500) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate.

Molecular Properties

Compound Name[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate
PubChem CID14290500
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@H]2C=C[C@@H]1C2(OC)OC
InChIInChI=1S/C13H20O4/c1-4-5-12(14)17-11-8-9-6-7-10(11)13(9,15-2)16-3/h6-7,9-11H,4-5,8H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyRYQMYRNGQPOCPZ-VWYCJHECSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 159253524
methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate
CID 90831234
(2R)-2-amino-2-[(1R,2R,4R)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol
CID 102058880
(2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol
CID 102058881
[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate
CID 153373201
[(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate
CID 10578655
1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate
CID 16756226
[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate
CID 10587673
3-tricyclo[2.2.1.02,6]heptanyl butanoate
CID 45098565
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
[(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate
CID 23256437

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate?
The IUPAC name of [(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate (CID 14290500) is [(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate.
What is the SMILES notation for [(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate?
The canonical SMILES for [(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate is CCCC(=O)O[C@H]1C[C@H]2C=C[C@@H]1C2(OC)OC.
What is the InChIKey of [(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate?
The InChIKey is RYQMYRNGQPOCPZ-VWYCJHECSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-5-12(14)17-11-8-9-6-7-10(11)13(9,15-2)16-3/h6-7,9-11H,4-5,8H2,1-3H3/t9-,10+,11+/m1/s1.
What are the key properties of [(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate?
[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate has a molecular weight of 240.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate is sourced from PubChem (CID 14290500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).