dimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

C18H20O7 — CID 71730021

IUPACdimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@]2(C)OC(=O)[C@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H20O7/c1-17-9-18(15(20)23-3,16(21)24-4)12(13(17)14(19)25-17)10-5-7-11(22-2)8-6-10/h5-8,12-13H,9H2,1-4H3/t12-,13+,17+/m0/s1
InChIKeyRLXOWMXUSLDZBY-OGHNNQOOSA-N
MW348.35 g/mol
LogP1.45
Rot. Bonds4

About dimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

dimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 71730021) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is dimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID71730021
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Namedimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@]2(C)OC(=O)[C@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H20O7/c1-17-9-18(15(20)23-3,16(21)24-4)12(13(17)14(19)25-17)10-5-7-11(22-2)8-6-10/h5-8,12-13H,9H2,1-4H3/t12-,13+,17+/m0/s1
InChIKeyRLXOWMXUSLDZBY-OGHNNQOOSA-N
XLogP1.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,5R,6R,7R,8S,10S,11S)-8-[(4-methoxyphenyl)methoxy]-2,7,11-trimethyl-4,12,13-trioxatetracyclo[9.2.2.01,5.06,10]pentadec-14-en-3-one
CID 49837400
Fercomin
CID 14486243
3H-Furo[3,4-c]pyran-3a(4H)-carboxylic acid, 1,6-dihydro-3-(4-methoxyphenyl)-4-oxo-, ethyl ester
CID 53248844
Siol Anisate
CID 56676058
[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate
CID 162900718
[(1S,2S,5S,6R,7S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]oct-3-enyl] acetate
CID 162950282
[(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate
CID 163073980
[(3R,3aS,4S,8R,8aS)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate
CID 162984538
[(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate
CID 163188086
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-methoxybenzoate
CID 101713149
cis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate
CID 11154592
(2R,3S)-2-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-methylidenecyclopentyl]-5-oxooxolane-3-carbaldehyde
CID 23628522

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 71730021) is dimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@]2(C)OC(=O)[C@H]2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of dimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is RLXOWMXUSLDZBY-OGHNNQOOSA-N. The full InChI is InChI=1S/C18H20O7/c1-17-9-18(15(20)23-3,16(21)24-4)12(13(17)14(19)25-17)10-5-7-11(22-2)8-6-10/h5-8,12-13H,9H2,1-4H3/t12-,13+,17+/m0/s1.
What are the key properties of dimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
dimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 348.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,5R)-2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 71730021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).