(5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one

C11H14O2 — CID 11321284

IUPAC(5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one
SMILESO=C1C2=C(CCCO2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C11H14O2/c12-10-8-4-1-3-7(8)9-5-2-6-13-11(9)10/h7-8H,1-6H2/t7-,8+/m0/s1
InChIKeyVWVDVIGQSIAVMS-JGVFFNPUSA-N
MW178.23 g/mol
LogP2.05
Rot. Bonds

About (5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one

(5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one (PubChem CID 11321284) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one.

Molecular Properties

Compound Name(5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one
PubChem CID11321284
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one
SMILESO=C1C2=C(CCCO2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C11H14O2/c12-10-8-4-1-3-7(8)9-5-2-6-13-11(9)10/h7-8H,1-6H2/t7-,8+/m0/s1
InChIKeyVWVDVIGQSIAVMS-JGVFFNPUSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one?
The IUPAC name of (5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one (CID 11321284) is (5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one.
What is the SMILES notation for (5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one?
The canonical SMILES for (5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one is O=C1C2=C(CCCO2)[C@H]2CCC[C@@H]12.
What is the InChIKey of (5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one?
The InChIKey is VWVDVIGQSIAVMS-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H14O2/c12-10-8-4-1-3-7(8)9-5-2-6-13-11(9)10/h7-8H,1-6H2/t7-,8+/m0/s1.
What are the key properties of (5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one?
(5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one has a molecular weight of 178.23 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one is sourced from PubChem (CID 11321284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).