methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate

C17H18O5 — CID 101267772

IUPACmethyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(CCCO2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C17H18O5/c1-20-11-7-5-10(6-8-11)13-12-4-3-9-22-16(12)15(18)14(13)17(19)21-2/h5-8,13-14H,3-4,9H2,1-2H3/t13-,14+/m1/s1
InChIKeyMGXOSWYNCUEREW-KGLIPLIRSA-N
MW302.33 g/mol
LogP2.22
Rot. Bonds3

About methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate

methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate (PubChem CID 101267772) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate
PubChem CID101267772
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namemethyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(CCCO2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C17H18O5/c1-20-11-7-5-10(6-8-11)13-12-4-3-9-22-16(12)15(18)14(13)17(19)21-2/h5-8,13-14H,3-4,9H2,1-2H3/t13-,14+/m1/s1
InChIKeyMGXOSWYNCUEREW-KGLIPLIRSA-N
XLogP2.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate with MolForge

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Related Compounds

dimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate
CID 7354003
(5S,6R)-6-methyl-5-naphthalen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 102404266
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate
CID 59504378
methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate
CID 102181775
methyl 6-[(5R)-2-oxo-1,3-oxazocan-5-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 126581679
methyl (4S,7R)-4,7-bis(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968776
methyl 1-methoxy-4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 126643590
methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997
methyl 3,4-bis(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 16640411
(3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one
CID 12063777
methyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate
CID 146652851

Frequently Asked Questions

What is the IUPAC name of methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate?
The IUPAC name of methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate (CID 101267772) is methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate.
What is the SMILES notation for methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate?
The canonical SMILES for methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate is COC(=O)[C@@H]1C(=O)C2=C(CCCO2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate?
The InChIKey is MGXOSWYNCUEREW-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H18O5/c1-20-11-7-5-10(6-8-11)13-12-4-3-9-22-16(12)15(18)14(13)17(19)21-2/h5-8,13-14H,3-4,9H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate?
methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate is sourced from PubChem (CID 101267772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).