1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol

C8H14O3 — CID 70651616

IUPAC1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol
SMILESOC1COC(O)C2CCCC12
InChIInChI=1S/C8H14O3/c9-7-4-11-8(10)6-3-1-2-5(6)7/h5-10H,1-4H2
InChIKeyQMYJSMGNRCHZJJ-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.11
Rot. Bonds

About 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol

1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol (PubChem CID 70651616) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol.

Molecular Properties

Compound Name1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol
PubChem CID70651616
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol
SMILESOC1COC(O)C2CCCC12
InChIInChI=1S/C8H14O3/c9-7-4-11-8(10)6-3-1-2-5(6)7/h5-10H,1-4H2
InChIKeyQMYJSMGNRCHZJJ-UHFFFAOYSA-N
XLogP0.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol?
The IUPAC name of 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol (CID 70651616) is 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol.
What is the SMILES notation for 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol?
The canonical SMILES for 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol is OC1COC(O)C2CCCC12.
What is the InChIKey of 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol?
The InChIKey is QMYJSMGNRCHZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c9-7-4-11-8(10)6-3-1-2-5(6)7/h5-10H,1-4H2.
What are the key properties of 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol?
1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol has a molecular weight of 158.20 g/mol, XLogP of 0.11, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,4-diol is sourced from PubChem (CID 70651616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).