methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate

C11H16O6 — CID 142950991

IUPACmethyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)[C@@H]2OC(CCO)C[C@H]12
InChIInChI=1S/C11H16O6/c1-15-10(13)8-5-16-11(14)9-7(8)4-6(17-9)2-3-12/h5-7,9,11-12,14H,2-4H2,1H3/t6?,7-,9-,11?/m1/s1
InChIKeyGPDMNLQJNJEFEZ-KXNZKYECSA-N
MW244.24 g/mol
LogP-0.45
Rot. Bonds3

About methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate

methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate (PubChem CID 142950991) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate
PubChem CID142950991
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namemethyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)[C@@H]2OC(CCO)C[C@H]12
InChIInChI=1S/C11H16O6/c1-15-10(13)8-5-16-11(14)9-7(8)4-6(17-9)2-3-12/h5-7,9,11-12,14H,2-4H2,1H3/t6?,7-,9-,11?/m1/s1
InChIKeyGPDMNLQJNJEFEZ-KXNZKYECSA-N
XLogP-0.45
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate with MolForge

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Related Compounds

methyl (4aS,7aS)-1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550415
methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 154093778
methyl 7-(aminomethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 139444368
methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate
CID 162808028
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-1,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 59131262
methyl (1S,4aS,6R,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 71676045
methyl (1S,4aS,6R,7S,7aR)-6-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 124916903
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 154040752
methyl 7-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 163082426
methyl (4aS,8aS)-3-hydroxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
CID 138107798
methyl (1R,3R,4aR,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
CID 131706305
methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 57347058

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate?
The IUPAC name of methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate (CID 142950991) is methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate is COC(=O)C1=COC(O)[C@@H]2OC(CCO)C[C@H]12.
What is the InChIKey of methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate?
The InChIKey is GPDMNLQJNJEFEZ-KXNZKYECSA-N. The full InChI is InChI=1S/C11H16O6/c1-15-10(13)8-5-16-11(14)9-7(8)4-6(17-9)2-3-12/h5-7,9,11-12,14H,2-4H2,1H3/t6?,7-,9-,11?/m1/s1.
What are the key properties of methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate?
methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate has a molecular weight of 244.24 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-7-hydroxy-2-(2-hydroxyethyl)-3,3a,7,7a-tetrahydro-2H-furo[2,3-c]pyran-4-carboxylate is sourced from PubChem (CID 142950991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).