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

C12H17IO4 — CID 102165669

IUPACmethyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCC[C@H](I)[C@H]1OC(=O)[C@]2(C(=O)OC)CCC[C@@H]12
InChIInChI=1S/C12H17IO4/c1-3-8(13)9-7-5-4-6-12(7,10(14)16-2)11(15)17-9/h7-9H,3-6H2,1-2H3/t7-,8-,9-,12+/m0/s1
InChIKeyAUCUFKOKMPWTPM-PHGLEFOZSA-N
MW352.17 g/mol
LogP2.08
Rot. Bonds3

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

methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 102165669) has the molecular formula C12H17IO4 and a molecular weight of 352.17 g/mol. Its IUPAC name is methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
PubChem CID102165669
Molecular FormulaC12H17IO4
Molecular Weight352.17 g/mol
Exact Mass352.02
IUPAC Namemethyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCC[C@H](I)[C@H]1OC(=O)[C@]2(C(=O)OC)CCC[C@@H]12
InChIInChI=1S/C12H17IO4/c1-3-8(13)9-7-5-4-6-12(7,10(14)16-2)11(15)17-9/h7-9H,3-6H2,1-2H3/t7-,8-,9-,12+/m0/s1
InChIKeyAUCUFKOKMPWTPM-PHGLEFOZSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102165666
methyl (1R,3aS,6aR)-1-(2-methylphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135067589
methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135068541
methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 130346237
methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 101008088
methyl (3R,3aR,9aR)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 15442831
methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102506169
methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate
CID 114208559
methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 101008082
methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 4919198
methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate
CID 102304030
methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate
CID 102089438

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The IUPAC name of methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 102165669) is methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is CC[C@H](I)[C@H]1OC(=O)[C@]2(C(=O)OC)CCC[C@@H]12.
What is the InChIKey of methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The InChIKey is AUCUFKOKMPWTPM-PHGLEFOZSA-N. The full InChI is InChI=1S/C12H17IO4/c1-3-8(13)9-7-5-4-6-12(7,10(14)16-2)11(15)17-9/h7-9H,3-6H2,1-2H3/t7-,8-,9-,12+/m0/s1.
What are the key properties of methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 352.17 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 102165669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).