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

C16H18O4 — CID 10869487

IUPACbenzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESC[C@H]1OC(=O)[C@@]2(C(=O)OCc3ccccc3)CCC[C@@H]12
InChIInChI=1S/C16H18O4/c1-11-13-8-5-9-16(13,15(18)20-11)14(17)19-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3/t11-,13+,16+/m1/s1
InChIKeyIUUDZDQUSPPHEH-FFSVYQOJSA-N
MW274.32 g/mol
LogP2.46
Rot. Bonds3

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

benzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 10869487) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is benzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
PubChem CID10869487
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namebenzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESC[C@H]1OC(=O)[C@@]2(C(=O)OCc3ccccc3)CCC[C@@H]12
InChIInChI=1S/C16H18O4/c1-11-13-8-5-9-16(13,15(18)20-11)14(17)19-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3/t11-,13+,16+/m1/s1
InChIKeyIUUDZDQUSPPHEH-FFSVYQOJSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-Furoic acid, tetrahydro-5-oxo-2-phenyl-, methyl ester
CID 123302
3,3,6,6-Tetramethyl-3a-p-tolyl-tetrahydro-furo[3,2-b]furan-2,5-dione
CID 2914114
9,9-Dimethyl-6-phenyl-7-oxaspiro[4.5]decane-8,10-dione
CID 2940482
3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-D-glycero-D-ido-heptono-1,4-lactone
CID 139189248
3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-L-glycero-D-ido-heptono-1,4-lactone
CID 139189249
(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(4-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
CID 10924961
Methyl 3-benzyl-2-ethyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 49837731
Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
Sodium 5-oxo-2-phenyloxolane-3-carboxylate
CID 23708902
Ethyl 2-oxo-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 317451
14-Phenyl-13-oxadispiro[4.1.4.3]tetradecane-6,12-dione
CID 2941512
3a-(4-Fluorophenyl)-3,3,6,6-tetramethyltetrahydrofuro[3,2-b]furan-2,5-dione
CID 3784743

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The IUPAC name of benzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 10869487) is benzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for benzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for benzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is C[C@H]1OC(=O)[C@@]2(C(=O)OCc3ccccc3)CCC[C@@H]12.
What is the InChIKey of benzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The InChIKey is IUUDZDQUSPPHEH-FFSVYQOJSA-N. The full InChI is InChI=1S/C16H18O4/c1-11-13-8-5-9-16(13,15(18)20-11)14(17)19-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3/t11-,13+,16+/m1/s1.
What are the key properties of benzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
benzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 10869487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).