methyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate

C13H16O5 — CID 11043216

IUPACmethyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@]2(OC)[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H16O5/c1-17-11(15)12(16)6-13(18-2)8-4-3-7(5-8)9(13)10(12)14/h3-4,7-9,16H,5-6H2,1-2H3/t7-,8+,9+,12-,13-/m1/s1
InChIKeyVEPMVEKOYJEIFG-NVPNIBCASA-N
MW252.27 g/mol
LogP0.07
Rot. Bonds2

About methyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate

methyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate (PubChem CID 11043216) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
PubChem CID11043216
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@]2(OC)[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H16O5/c1-17-11(15)12(16)6-13(18-2)8-4-3-7(5-8)9(13)10(12)14/h3-4,7-9,16H,5-6H2,1-2H3/t7-,8+,9+,12-,13-/m1/s1
InChIKeyVEPMVEKOYJEIFG-NVPNIBCASA-N
XLogP0.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
CID 158293844
ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
CID 158293845
(3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one
CID 159533644
ethyl (3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
CID 160464444
(3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one
CID 166753510
ethyl (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
CID 166753571
(3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one
CID 170134905
[4-Acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate
CID 5260448
(1S,2S,6R,7R)-6-hydroxy-2-methoxytricyclo[5.2.1.02,6]dec-8-en-3-one
CID 101489943

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The IUPAC name of methyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate (CID 11043216) is methyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate.
What is the SMILES notation for methyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The canonical SMILES for methyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate is COC(=O)[C@@]1(O)C[C@]2(OC)[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of methyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The InChIKey is VEPMVEKOYJEIFG-NVPNIBCASA-N. The full InChI is InChI=1S/C13H16O5/c1-17-11(15)12(16)6-13(18-2)8-4-3-7(5-8)9(13)10(12)14/h3-4,7-9,16H,5-6H2,1-2H3/t7-,8+,9+,12-,13-/m1/s1.
What are the key properties of methyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
methyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate is sourced from PubChem (CID 11043216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).