methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate

C12H18O5 — CID 101008088

IUPACmethyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
SMILESCOC(=O)[C@]1(O)C(=O)O[C@H]2CCCCCC[C@@H]21
InChIInChI=1S/C12H18O5/c1-16-10(13)12(15)8-6-4-2-3-5-7-9(8)17-11(12)14/h8-9,15H,2-7H2,1H3/t8-,9-,12-/m0/s1
InChIKeyAZKXDNFODHKACK-AUTRQRHGSA-N
MW242.27 g/mol
LogP0.79
Rot. Bonds1

About methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate

methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate (PubChem CID 101008088) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
PubChem CID101008088
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
SMILESCOC(=O)[C@]1(O)C(=O)O[C@H]2CCCCCC[C@@H]21
InChIInChI=1S/C12H18O5/c1-16-10(13)12(15)8-6-4-2-3-5-7-9(8)17-11(12)14/h8-9,15H,2-7H2,1H3/t8-,9-,12-/m0/s1
InChIKeyAZKXDNFODHKACK-AUTRQRHGSA-N
XLogP0.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate with MolForge

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Related Compounds

methyl (3R,3aR,9aR)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 15442831
methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 101008082
dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
CID 14547848
methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102165666
dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
CID 71429976
methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134975616
[2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate
CID 59711388
methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102165669
methyl (6R)-8-oxotricyclo[4.3.0.02,9]nonane-9-carboxylate
CID 102192950
methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135068541
methyl (1R,3aS,6aR)-1-(2-methylphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135067589
methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate
CID 165444299

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate?
The IUPAC name of methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate (CID 101008088) is methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate.
What is the SMILES notation for methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate?
The canonical SMILES for methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate is COC(=O)[C@]1(O)C(=O)O[C@H]2CCCCCC[C@@H]21.
What is the InChIKey of methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate?
The InChIKey is AZKXDNFODHKACK-AUTRQRHGSA-N. The full InChI is InChI=1S/C12H18O5/c1-16-10(13)12(15)8-6-4-2-3-5-7-9(8)17-11(12)14/h8-9,15H,2-7H2,1H3/t8-,9-,12-/m0/s1.
What are the key properties of methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate?
methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate is sourced from PubChem (CID 101008088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).