(4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-diol

C8H14O3 — CID 53362984

IUPAC(4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-diol
SMILESOC1OC[C@H]2CCC[C@H]2[C@@H]1O
InChIInChI=1S/C8H14O3/c9-7-6-3-1-2-5(6)4-11-8(7)10/h5-10H,1-4H2/t5-,6-,7+,8?/m1/s1
InChIKeyBWTCPFQWFQOHSF-HBFKVTOISA-N
MW158.20 g/mol
LogP0.11
Rot. Bonds

About (4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-diol

(4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-diol (PubChem CID 53362984) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-diol.

Molecular Properties

Compound Name(4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-diol
PubChem CID53362984
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-diol
SMILESOC1OC[C@H]2CCC[C@H]2[C@@H]1O
InChIInChI=1S/C8H14O3/c9-7-6-3-1-2-5(6)4-11-8(7)10/h5-10H,1-4H2/t5-,6-,7+,8?/m1/s1
InChIKeyBWTCPFQWFQOHSF-HBFKVTOISA-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 (4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-diol?
The IUPAC name of (4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-diol (CID 53362984) is (4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-diol.
What is the SMILES notation for (4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-diol?
The canonical SMILES for (4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-diol is OC1OC[C@H]2CCC[C@H]2[C@@H]1O.
What is the InChIKey of (4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-diol?
The InChIKey is BWTCPFQWFQOHSF-HBFKVTOISA-N. The full InChI is InChI=1S/C8H14O3/c9-7-6-3-1-2-5(6)4-11-8(7)10/h5-10H,1-4H2/t5-,6-,7+,8?/m1/s1.
What are the key properties of (4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-diol?
(4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-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 (4S,4aR,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-3,4-diol is sourced from PubChem (CID 53362984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).