(4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one

C8H12O3 — CID 91695606

IUPAC(4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one
SMILESO=C1CC[C@@H]2OCCC[C@@H]2O1
InChIInChI=1S/C8H12O3/c9-8-4-3-6-7(11-8)2-1-5-10-6/h6-7H,1-5H2/t6-,7-/m0/s1
InChIKeyBPYDYQQKJTYIAB-BQBZGAKWSA-N
MW156.18 g/mol
LogP0.87
Rot. Bonds

About (4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one

(4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one (PubChem CID 91695606) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one.

Molecular Properties

Compound Name(4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one
PubChem CID91695606
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one
SMILESO=C1CC[C@@H]2OCCC[C@@H]2O1
InChIInChI=1S/C8H12O3/c9-8-4-3-6-7(11-8)2-1-5-10-6/h6-7H,1-5H2/t6-,7-/m0/s1
InChIKeyBPYDYQQKJTYIAB-BQBZGAKWSA-N
XLogP0.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one?
The IUPAC name of (4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one (CID 91695606) is (4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one.
What is the SMILES notation for (4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one?
The canonical SMILES for (4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one is O=C1CC[C@@H]2OCCC[C@@H]2O1.
What is the InChIKey of (4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one?
The InChIKey is BPYDYQQKJTYIAB-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H12O3/c9-8-4-3-6-7(11-8)2-1-5-10-6/h6-7H,1-5H2/t6-,7-/m0/s1.
What are the key properties of (4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one?
(4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one has a molecular weight of 156.18 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one is sourced from PubChem (CID 91695606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).