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

C13H16O5 — CID 163433195

IUPACmethyl (1S,2R,6S,7S,11S)-6,11-dihydroxy-2-methyl-10-oxatetracyclo[5.4.0.02,5.03,5]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1[C@H](O)C13CC1[C@]23C
InChIInChI=1S/C13H16O5/c1-12-6-3-13(6,12)9(14)7-5(10(15)17-2)4-18-11(16)8(7)12/h4,6-9,11,14,16H,3H2,1-2H3/t6?,7-,8-,9+,11+,12-,13?/m1/s1
InChIKeyASGMSHFZRYQTAG-ODBXJUATSA-N
MW252.27 g/mol
LogP0.03
Rot. Bonds1

About 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

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 (PubChem CID 163433195) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1S,2R,6S,7S,11S)-6,11-dihydroxy-2-methyl-10-oxatetracyclo[5.4.0.02,5.03,5]undec-8-ene-8-carboxylate
PubChem CID163433195
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl (1S,2R,6S,7S,11S)-6,11-dihydroxy-2-methyl-10-oxatetracyclo[5.4.0.02,5.03,5]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1[C@H](O)C13CC1[C@]23C
InChIInChI=1S/C13H16O5/c1-12-6-3-13(6,12)9(14)7-5(10(15)17-2)4-18-11(16)8(7)12/h4,6-9,11,14,16H,3H2,1-2H3/t6?,7-,8-,9+,11+,12-,13?/m1/s1
InChIKeyASGMSHFZRYQTAG-ODBXJUATSA-N
XLogP0.03
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 154093778
methyl (4aS,5S,6S,7R,7aS)-1,6,7-trihydroxy-7-methyl-5-(2,4,6-tribromobenzoyl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 59869218
methyl (4aS,7aS)-1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550415
methyl (4aS,5S,6S,7R,7aS)-5-(2,4-dibromobenzoyl)oxy-1,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 59869171
methyl (4aS,5S,6S,7R,7aS)-1,5,7-trihydroxy-7-methyl-6-(2,4,6-tribromobenzoyl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 59869287
methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 89223193
methyl 7-(aminomethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 139444368
methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7,7a-dimethyl-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 171363676
methyl 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 163042960
methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate
CID 162808028
methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162731351

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1[C@H](O)C13CC1[C@]23C.
What is the InChIKey of 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?
The InChIKey is ASGMSHFZRYQTAG-ODBXJUATSA-N. The full InChI is InChI=1S/C13H16O5/c1-12-6-3-13(6,12)9(14)7-5(10(15)17-2)4-18-11(16)8(7)12/h4,6-9,11,14,16H,3H2,1-2H3/t6?,7-,8-,9+,11+,12-,13?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 252.27 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163433195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).