dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate

C12H16O7 — CID 162906880

IUPACdimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](OC(=O)C[C@H]2C(=O)OC)O[C@H]1C
InChIInChI=1S/C12H16O7/c1-5-8(11(15)17-3)9-6(10(14)16-2)4-7(13)19-12(9)18-5/h5-6,8-9,12H,4H2,1-3H3/t5-,6+,8-,9-,12-/m0/s1
InChIKeyHEECBVQYJJJDSE-XUFPCMFSSA-N
MW272.25 g/mol
LogP-0.13
Rot. Bonds2

About dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate

dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate (PubChem CID 162906880) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate
PubChem CID162906880
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Namedimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](OC(=O)C[C@H]2C(=O)OC)O[C@H]1C
InChIInChI=1S/C12H16O7/c1-5-8(11(15)17-3)9-6(10(14)16-2)4-7(13)19-12(9)18-5/h5-6,8-9,12H,4H2,1-3H3/t5-,6+,8-,9-,12-/m0/s1
InChIKeyHEECBVQYJJJDSE-XUFPCMFSSA-N
XLogP-0.13
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate with MolForge

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Related Compounds

Dimethyl 2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate
CID 73815017
methyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate
CID 10988505
dimethyl (2R,3S,4S)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate
CID 21630879
4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione
CID 10076899
4-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 20580574
Methyl 3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoate
CID 21351643
3-(6-Ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione
CID 23561904
2,2,7-Trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 59716398
4,10,12-Trioxatricyclo[6.4.0.02,6]dodecane-3,5,9-trione
CID 88562176
3-Methyl-4-[2-(oxan-2-yloxy)propyl]oxolane-2,5-dione
CID 89639055
Ethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate
CID 10495604
[(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10951364

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate?
The IUPAC name of dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate (CID 162906880) is dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate is COC(=O)[C@@H]1[C@H]2[C@H](OC(=O)C[C@H]2C(=O)OC)O[C@H]1C.
What is the InChIKey of dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate?
The InChIKey is HEECBVQYJJJDSE-XUFPCMFSSA-N. The full InChI is InChI=1S/C12H16O7/c1-5-8(11(15)17-3)9-6(10(14)16-2)4-7(13)19-12(9)18-5/h5-6,8-9,12H,4H2,1-3H3/t5-,6+,8-,9-,12-/m0/s1.
What are the key properties of dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate?
dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate has a molecular weight of 272.25 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate is sourced from PubChem (CID 162906880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).