methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

C11H14O5 — CID 154093778

IUPACmethyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCOC(=O)C1=COC(O)[C@H]2[C@@H]1CC1OC12C
InChIInChI=1S/C11H14O5/c1-11-7(16-11)3-5-6(9(12)14-2)4-15-10(13)8(5)11/h4-5,7-8,10,13H,3H2,1-2H3/t5-,7?,8-,10?,11?/m1/s1
InChIKeyWPQFJDRKVXVMDD-VIYLLHDCSA-N
MW226.23 g/mol
LogP0.19
Rot. Bonds1

About methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (PubChem CID 154093778) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
PubChem CID154093778
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCOC(=O)C1=COC(O)[C@H]2[C@@H]1CC1OC12C
InChIInChI=1S/C11H14O5/c1-11-7(16-11)3-5-6(9(12)14-2)4-15-10(13)8(5)11/h4-5,7-8,10,13H,3H2,1-2H3/t5-,7?,8-,10?,11?/m1/s1
InChIKeyWPQFJDRKVXVMDD-VIYLLHDCSA-N
XLogP0.19
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,4S,6S,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 56988668
methyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 54494028
methyl (2R)-2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 54007803
[(1R,2R,4S,6S,10S)-7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] morpholine-4-carboxylate
CID 57193503
methyl (1S,2S,4R,5R,6S,10R)-5,10-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 154730707
methyl (4S,8S,12S)-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate
CID 89108322
methyl (1S,2R,6S,7S,11S)-6,11-dihydroxy-2-methyl-10-oxatetracyclo[5.4.0.02,5.03,5]undec-8-ene-8-carboxylate
CID 163433195
methyl (4aS,7aS)-1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550415
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-1,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 59131262
[7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
CID 20652207
methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate
CID 142950991
methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate
CID 162808028

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The IUPAC name of methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (CID 154093778) is methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.
What is the SMILES notation for methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The canonical SMILES for methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is COC(=O)C1=COC(O)[C@H]2[C@@H]1CC1OC12C.
What is the InChIKey of methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The InChIKey is WPQFJDRKVXVMDD-VIYLLHDCSA-N. The full InChI is InChI=1S/C11H14O5/c1-11-7(16-11)3-5-6(9(12)14-2)4-15-10(13)8(5)11/h4-5,7-8,10,13H,3H2,1-2H3/t5-,7?,8-,10?,11?/m1/s1.
What are the key properties of methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is sourced from PubChem (CID 154093778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).