[(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate

C14H22O4 — CID 122693457

IUPAC[(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate
SMILESCC(=O)CCCC(=O)O[C@H]1CC[C@H]2[C@@H]1CC[C@H]2O
InChIInChI=1S/C14H22O4/c1-9(15)3-2-4-14(17)18-13-8-6-10-11(13)5-7-12(10)16/h10-13,16H,2-8H2,1H3/t10-,11-,12+,13-/m0/s1
InChIKeyXUVZBISGHADQOR-RVMXOQNASA-N
MW254.33 g/mol
LogP1.84
Rot. Bonds5

About [(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate

[(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate (PubChem CID 122693457) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate.

Molecular Properties

Compound Name[(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate
PubChem CID122693457
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate
SMILESCC(=O)CCCC(=O)O[C@H]1CC[C@H]2[C@@H]1CC[C@H]2O
InChIInChI=1S/C14H22O4/c1-9(15)3-2-4-14(17)18-13-8-6-10-11(13)5-7-12(10)16/h10-13,16H,2-8H2,1H3/t10-,11-,12+,13-/m0/s1
InChIKeyXUVZBISGHADQOR-RVMXOQNASA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid
CID 122695941
[4-(5-oxohexanoyloxy)cyclohexyl] 5-oxohexanoate
CID 142724767
5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid
CID 122693460
(5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate
CID 20778190
5-[[(3S,3aR,6S,6aR)-3-(5-oxohexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-oxopentanoic acid
CID 118404310
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate
CID 57264778
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate
CID 16756226
butanoyl 5-oxohexanoate;zirconium
CID 89414509
[(2R,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl] 4-oxopentanoate
CID 88935779
bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate
CID 57065727
[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate
CID 129219687

Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate?
The IUPAC name of [(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate (CID 122693457) is [(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate.
What is the SMILES notation for [(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate?
The canonical SMILES for [(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate is CC(=O)CCCC(=O)O[C@H]1CC[C@H]2[C@@H]1CC[C@H]2O.
What is the InChIKey of [(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate?
The InChIKey is XUVZBISGHADQOR-RVMXOQNASA-N. The full InChI is InChI=1S/C14H22O4/c1-9(15)3-2-4-14(17)18-13-8-6-10-11(13)5-7-12(10)16/h10-13,16H,2-8H2,1H3/t10-,11-,12+,13-/m0/s1.
What are the key properties of [(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate?
[(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate has a molecular weight of 254.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate is sourced from PubChem (CID 122693457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).