[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate

C19H20O4 — CID 139256636

IUPAC[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate
SMILESC=C1C(=O)[C@@H](OC(=O)c2ccccc2)[C@]2(C(C)C)C=C[C@@]1(C)O2
InChIInChI=1S/C19H20O4/c1-12(2)19-11-10-18(4,23-19)13(3)15(20)16(19)22-17(21)14-8-6-5-7-9-14/h5-12,16H,3H2,1-2,4H3/t16-,18-,19-/m1/s1
InChIKeyWNVFLDPXJQFTFK-BHIYHBOVSA-N
MW312.36 g/mol
LogP3.09
Rot. Bonds3

About [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate

[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate (PubChem CID 139256636) has the molecular formula C19H20O4 and a molecular weight of 312.36 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate
PubChem CID139256636
Molecular FormulaC19H20O4
Molecular Weight312.36 g/mol
Exact Mass312.14
IUPAC Name[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate
SMILESC=C1C(=O)[C@@H](OC(=O)c2ccccc2)[C@]2(C(C)C)C=C[C@@]1(C)O2
InChIInChI=1S/C19H20O4/c1-12(2)19-11-10-18(4,23-19)13(3)15(20)16(19)22-17(21)14-8-6-5-7-9-14/h5-12,16H,3H2,1-2,4H3/t16-,18-,19-/m1/s1
InChIKeyWNVFLDPXJQFTFK-BHIYHBOVSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 90347964
(3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate
CID 170939204
(3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate
CID 10108166
[(3S,4R)-4-hydroxy-2,5-dioxooxolan-3-yl] benzoate
CID 129396680
(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
CID 118321450
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate
CID 163178173
(3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate
CID 170939251
[(3aR,4S,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] benzoate
CID 11173791

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate (CID 139256636) is [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate is C=C1C(=O)[C@@H](OC(=O)c2ccccc2)[C@]2(C(C)C)C=C[C@@]1(C)O2.
What is the InChIKey of [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate?
The InChIKey is WNVFLDPXJQFTFK-BHIYHBOVSA-N. The full InChI is InChI=1S/C19H20O4/c1-12(2)19-11-10-18(4,23-19)13(3)15(20)16(19)22-17(21)14-8-6-5-7-9-14/h5-12,16H,3H2,1-2,4H3/t16-,18-,19-/m1/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate?
[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate has a molecular weight of 312.36 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] benzoate is sourced from PubChem (CID 139256636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).