(4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one

C17H30O4 — CID 53363204

IUPAC(4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one
SMILESCCCC[C@@H]1C[C@H]([C@]2(CC)OC(=O)C[C@@H]2O)[C@@](O)(CC)C1
InChIInChI=1S/C17H30O4/c1-4-7-8-12-9-13(16(20,5-2)11-12)17(6-3)14(18)10-15(19)21-17/h12-14,18,20H,4-11H2,1-3H3/t12-,13+,14+,16-,17+/m1/s1
InChIKeyKILGSMQFCGHEAC-PYOKUCOHSA-N
MW298.42 g/mol
LogP2.80
Rot. Bonds6

About (4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one

(4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one (PubChem CID 53363204) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one
PubChem CID53363204
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one
SMILESCCCC[C@@H]1C[C@H]([C@]2(CC)OC(=O)C[C@@H]2O)[C@@](O)(CC)C1
InChIInChI=1S/C17H30O4/c1-4-7-8-12-9-13(16(20,5-2)11-12)17(6-3)14(18)10-15(19)21-17/h12-14,18,20H,4-11H2,1-3H3/t12-,13+,14+,16-,17+/m1/s1
InChIKeyKILGSMQFCGHEAC-PYOKUCOHSA-N
XLogP2.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one?
The IUPAC name of (4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one (CID 53363204) is (4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one.
What is the SMILES notation for (4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one?
The canonical SMILES for (4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one is CCCC[C@@H]1C[C@H]([C@]2(CC)OC(=O)C[C@@H]2O)[C@@](O)(CC)C1.
What is the InChIKey of (4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one?
The InChIKey is KILGSMQFCGHEAC-PYOKUCOHSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-7-8-12-9-13(16(20,5-2)11-12)17(6-3)14(18)10-15(19)21-17/h12-14,18,20H,4-11H2,1-3H3/t12-,13+,14+,16-,17+/m1/s1.
What are the key properties of (4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one?
(4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one has a molecular weight of 298.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(1S,2R,4R)-4-butyl-2-ethyl-2-hydroxycyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one is sourced from PubChem (CID 53363204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).