[(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl

C20H20O8 — CID 118173862

IUPAC[(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl
SMILESO=C(O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C8H10O8/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h1-10H;3-6H,1-2H2,(H,9,10)(H,11,12)/t;3-,4+,5-,6-/m.1/s1
InChIKeyRWRGLSALXWAAIF-VCDGYCQFSA-N
MW388.37 g/mol
LogP3.26
Rot. Bonds3

About [(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl

[(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl (PubChem CID 118173862) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl
PubChem CID118173862
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name[(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl
SMILESO=C(O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C8H10O8/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h1-10H;3-6H,1-2H2,(H,9,10)(H,11,12)/t;3-,4+,5-,6-/m.1/s1
InChIKeyRWRGLSALXWAAIF-VCDGYCQFSA-N
XLogP3.26
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl?
The IUPAC name of [(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl (CID 118173862) is [(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl.
What is the SMILES notation for [(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl?
The canonical SMILES for [(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl is O=C(O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)O.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl?
The InChIKey is RWRGLSALXWAAIF-VCDGYCQFSA-N. The full InChI is InChI=1S/C12H10.C8H10O8/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h1-10H;3-6H,1-2H2,(H,9,10)(H,11,12)/t;3-,4+,5-,6-/m.1/s1.
What are the key properties of [(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl?
[(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl has a molecular weight of 388.37 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl is sourced from PubChem (CID 118173862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).