3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate

C8H12O4 — CID 67908070

IUPAC3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate
SMILESO=C(O)OC1CC2COCC2C1
InChIInChI=1S/C8H12O4/c9-8(10)12-7-1-5-3-11-4-6(5)2-7/h5-7H,1-4H2,(H,9,10)
InChIKeyXEWQDYDBNRARLR-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.11
Rot. Bonds1

About 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate (PubChem CID 67908070) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate
PubChem CID67908070
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate
SMILESO=C(O)OC1CC2COCC2C1
InChIInChI=1S/C8H12O4/c9-8(10)12-7-1-5-3-11-4-6(5)2-7/h5-7H,1-4H2,(H,9,10)
InChIKeyXEWQDYDBNRARLR-UHFFFAOYSA-N
XLogP1.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate?
The IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate (CID 67908070) is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate is O=C(O)OC1CC2COCC2C1.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate?
The InChIKey is XEWQDYDBNRARLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c9-8(10)12-7-1-5-3-11-4-6(5)2-7/h5-7H,1-4H2,(H,9,10).
What are the key properties of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate?
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate has a molecular weight of 172.18 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl hydrogen carbonate is sourced from PubChem (CID 67908070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).