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

C8H10O8 — CID 118173855

IUPAC[(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate
SMILESO=C(O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)O
InChIInChI=1S/C8H10O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5+,6+/m0/s1
InChIKeyKDPUSKMIIVTYTH-UNTFVMJOSA-N
MW234.16 g/mol
LogP-0.09
Rot. Bonds2

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

[(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate (PubChem CID 118173855) has the molecular formula C8H10O8 and a molecular weight of 234.16 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate
PubChem CID118173855
Molecular FormulaC8H10O8
Molecular Weight234.16 g/mol
Exact Mass234.04
IUPAC Name[(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate
SMILESO=C(O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)O
InChIInChI=1S/C8H10O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5+,6+/m0/s1
InChIKeyKDPUSKMIIVTYTH-UNTFVMJOSA-N
XLogP-0.09
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate?
The IUPAC name of [(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate (CID 118173855) is [(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate.
What is the SMILES notation for [(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate?
The canonical SMILES for [(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate is O=C(O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)O.
What is the InChIKey of [(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate?
The InChIKey is KDPUSKMIIVTYTH-UNTFVMJOSA-N. The full InChI is InChI=1S/C8H10O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5+,6+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate?
[(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate has a molecular weight of 234.16 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate is sourced from PubChem (CID 118173855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).