[(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate

C16H22O5 — CID 10803722

IUPAC[(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate
SMILESCCCCC1=C2[C@H](CC1=O)C[C@H](OC(C)=O)[C@H]2OC(C)=O
InChIInChI=1S/C16H22O5/c1-4-5-6-12-13(19)7-11-8-14(20-9(2)17)16(15(11)12)21-10(3)18/h11,14,16H,4-8H2,1-3H3/t11-,14+,16-/m1/s1
InChIKeyRMMAETLIOCLCPB-DIOULYMOSA-N
MW294.35 g/mol
LogP2.33
Rot. Bonds5

About [(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate

[(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate (PubChem CID 10803722) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate
PubChem CID10803722
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate
SMILESCCCCC1=C2[C@H](CC1=O)C[C@H](OC(C)=O)[C@H]2OC(C)=O
InChIInChI=1S/C16H22O5/c1-4-5-6-12-13(19)7-11-8-14(20-9(2)17)16(15(11)12)21-10(3)18/h11,14,16H,4-8H2,1-3H3/t11-,14+,16-/m1/s1
InChIKeyRMMAETLIOCLCPB-DIOULYMOSA-N
XLogP2.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate?
The IUPAC name of [(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate (CID 10803722) is [(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate.
What is the SMILES notation for [(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate?
The canonical SMILES for [(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate is CCCCC1=C2[C@H](CC1=O)C[C@H](OC(C)=O)[C@H]2OC(C)=O.
What is the InChIKey of [(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate?
The InChIKey is RMMAETLIOCLCPB-DIOULYMOSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-5-6-12-13(19)7-11-8-14(20-9(2)17)16(15(11)12)21-10(3)18/h11,14,16H,4-8H2,1-3H3/t11-,14+,16-/m1/s1.
What are the key properties of [(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate?
[(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate has a molecular weight of 294.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate is sourced from PubChem (CID 10803722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).