methyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate

C12H20O9 — CID 102357830

IUPACmethyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O[C@@]1(O)C(OC)OC
InChIInChI=1S/C12H20O9/c1-17-10(15)6-8-9(7(14)5(4-13)20-8)21-12(6,16)11(18-2)19-3/h5-9,11,13-14,16H,4H2,1-3H3/t5-,6+,7-,8-,9-,12-/m1/s1
InChIKeyPWWHPVKACYJUOD-PRYPKFTLSA-N
MW308.28 g/mol
LogP-2.40
Rot. Bonds5

About methyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate

methyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate (PubChem CID 102357830) has the molecular formula C12H20O9 and a molecular weight of 308.28 g/mol. Its IUPAC name is methyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate
PubChem CID102357830
Molecular FormulaC12H20O9
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Namemethyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O[C@@]1(O)C(OC)OC
InChIInChI=1S/C12H20O9/c1-17-10(15)6-8-9(7(14)5(4-13)20-8)21-12(6,16)11(18-2)19-3/h5-9,11,13-14,16H,4H2,1-3H3/t5-,6+,7-,8-,9-,12-/m1/s1
InChIKeyPWWHPVKACYJUOD-PRYPKFTLSA-N
XLogP-2.40
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 5-2.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate?
The IUPAC name of methyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate (CID 102357830) is methyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate?
The canonical SMILES for methyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate is COC(=O)[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O[C@@]1(O)C(OC)OC.
What is the InChIKey of methyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate?
The InChIKey is PWWHPVKACYJUOD-PRYPKFTLSA-N. The full InChI is InChI=1S/C12H20O9/c1-17-10(15)6-8-9(7(14)5(4-13)20-8)21-12(6,16)11(18-2)19-3/h5-9,11,13-14,16H,4H2,1-3H3/t5-,6+,7-,8-,9-,12-/m1/s1.
What are the key properties of methyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate?
methyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate has a molecular weight of 308.28 g/mol, XLogP of -2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,3aR,5R,6R,6aR)-5-(dimethoxymethyl)-3,5-dihydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-carboxylate is sourced from PubChem (CID 102357830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).