methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

C16H18O5 — CID 102506169

IUPACmethyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](OCc3ccccc3)[C@H]1COC2=O
InChIInChI=1S/C16H18O5/c1-19-14(17)16-8-7-13(12(16)10-21-15(16)18)20-9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-,16+/m1/s1
InChIKeyMDWPICSUXKLYBC-IOASZLSFSA-N
MW290.31 g/mol
LogP1.70
Rot. Bonds4

About methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 102506169) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
PubChem CID102506169
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Namemethyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](OCc3ccccc3)[C@H]1COC2=O
InChIInChI=1S/C16H18O5/c1-19-14(17)16-8-7-13(12(16)10-21-15(16)18)20-9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-,16+/m1/s1
InChIKeyMDWPICSUXKLYBC-IOASZLSFSA-N
XLogP1.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate with MolForge

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Related Compounds

trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 177491975
(3-phenylmethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl) carbamate
CID 141150025
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate
CID 10698043
methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 10791229
methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 102063357
methyl (1R,3aS,6aR)-1-(2-methylphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135067589
methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 4919198
methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate
CID 100959867

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The IUPAC name of methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 102506169) is methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is COC(=O)[C@]12CC[C@@H](OCc3ccccc3)[C@H]1COC2=O.
What is the InChIKey of methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The InChIKey is MDWPICSUXKLYBC-IOASZLSFSA-N. The full InChI is InChI=1S/C16H18O5/c1-19-14(17)16-8-7-13(12(16)10-21-15(16)18)20-9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-,16+/m1/s1.
What are the key properties of methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 290.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 102506169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).