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

C11H14O6 — CID 154730707

IUPACmethyl (1S,2S,4R,5R,6S,10R)-5,10-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1[C@@H](O)[C@H]1O[C@@]21C
InChIInChI=1S/C11H14O6/c1-11-6-5(7(12)8(11)17-11)4(9(13)15-2)3-16-10(6)14/h3,5-8,10,12,14H,1-2H3/t5-,6-,7-,8-,10-,11+/m1/s1
InChIKeyDBSFXQQYSTYAIT-KUXMMMIOSA-N
MW242.23 g/mol
LogP-0.84
Rot. Bonds1

About 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

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 (PubChem CID 154730707) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1S,2S,4R,5R,6S,10R)-5,10-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
PubChem CID154730707
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl (1S,2S,4R,5R,6S,10R)-5,10-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1[C@@H](O)[C@H]1O[C@@]21C
InChIInChI=1S/C11H14O6/c1-11-6-5(7(12)8(11)17-11)4(9(13)15-2)3-16-10(6)14/h3,5-8,10,12,14H,1-2H3/t5-,6-,7-,8-,10-,11+/m1/s1
InChIKeyDBSFXQQYSTYAIT-KUXMMMIOSA-N
XLogP-0.84
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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)-1,5,7-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 (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 (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 (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,7aS)-1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550415
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
[(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 (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate
CID 42621117
methyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 54494028

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1[C@@H](O)[C@H]1O[C@@]21C.
What is the InChIKey of 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?
The InChIKey is DBSFXQQYSTYAIT-KUXMMMIOSA-N. The full InChI is InChI=1S/C11H14O6/c1-11-6-5(7(12)8(11)17-11)4(9(13)15-2)3-16-10(6)14/h3,5-8,10,12,14H,1-2H3/t5-,6-,7-,8-,10-,11+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 242.23 g/mol, XLogP of -0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154730707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).