methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate

C14H16O5 — CID 10683010

IUPACmethyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@H](C1=O)[C@@H](O)C[C@@H]2c1ccco1
InChIInChI=1S/C14H16O5/c1-18-13(17)14-5-4-8(12(14)16)10(15)7-9(14)11-3-2-6-19-11/h2-3,6,8-10,15H,4-5,7H2,1H3/t8-,9+,10-,14-/m0/s1
InChIKeyVNVZQFGDMLVELZ-JIXVBMEVSA-N
MW264.28 g/mol
LogP1.27
Rot. Bonds2

About methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate

methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate (PubChem CID 10683010) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate
PubChem CID10683010
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@H](C1=O)[C@@H](O)C[C@@H]2c1ccco1
InChIInChI=1S/C14H16O5/c1-18-13(17)14-5-4-8(12(14)16)10(15)7-9(14)11-3-2-6-19-11/h2-3,6,8-10,15H,4-5,7H2,1H3/t8-,9+,10-,14-/m0/s1
InChIKeyVNVZQFGDMLVELZ-JIXVBMEVSA-N
XLogP1.27
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate with MolForge

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Related Compounds

methyl 3-(furan-2-yl)-2-methyl-1,4-dioxane-2-carboxylate
CID 15437551
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CID 101485192
methyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate
CID 101485189
methyl 4-(furan-2-yl)piperidine-2-carboxylate
CID 117258292
2-(furan-2-yl)cyclobutane-1-carboxylic acid
CID 81009452
methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 51970580
methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 4919198
methyl (3R,4R)-4-(furan-2-yl)pyrrolidine-3-carboxylate
CID 129413863
cyclopropyl-[2-(furan-2-yl)cyclopropyl]methanone
CID 549488
3-(furan-2-yl)-N,4,4-trimethylcyclohexan-1-amine
CID 165498088
methyl (1R,2R)-2-(furan-2-carbonyl)-1-hydroxy-1,3-dihydroindene-2-carboxylate
CID 102596315
cis-methyl (1R,2S)-2-[[(1S,2R)-2-(furan-2-yl)cyclopropanecarbonyl]amino]cycloheptane-1-carboxylate
CID 124840608

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate (CID 10683010) is methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate is COC(=O)[C@]12CC[C@H](C1=O)[C@@H](O)C[C@@H]2c1ccco1.
What is the InChIKey of methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is VNVZQFGDMLVELZ-JIXVBMEVSA-N. The full InChI is InChI=1S/C14H16O5/c1-18-13(17)14-5-4-8(12(14)16)10(15)7-9(14)11-3-2-6-19-11/h2-3,6,8-10,15H,4-5,7H2,1H3/t8-,9+,10-,14-/m0/s1.
What are the key properties of methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate?
methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 10683010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).