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

C18H32O4 — CID 53363203

IUPAC(4S,5S)-5-[(1S,2R,4S,5R)-4-butyl-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one
SMILESCCCC[C@H]1C[C@](O)(CC)[C@@H]([C@]2(CC)OC(=O)C[C@@H]2O)[C@@H]1C
InChIInChI=1S/C18H32O4/c1-5-8-9-13-11-17(21,6-2)16(12(13)4)18(7-3)14(19)10-15(20)22-18/h12-14,16,19,21H,5-11H2,1-4H3/t12-,13+,14+,16+,17-,18-/m1/s1
InChIKeyUBWSIOKTVLUARI-RMWQOVRUSA-N
MW312.45 g/mol
LogP3.05
Rot. Bonds6

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

(4S,5S)-5-[(1S,2R,4S,5R)-4-butyl-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one (PubChem CID 53363203) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (4S,5S)-5-[(1S,2R,4S,5R)-4-butyl-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-5-[(1S,2R,4S,5R)-4-butyl-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one
PubChem CID53363203
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(4S,5S)-5-[(1S,2R,4S,5R)-4-butyl-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one
SMILESCCCC[C@H]1C[C@](O)(CC)[C@@H]([C@]2(CC)OC(=O)C[C@@H]2O)[C@@H]1C
InChIInChI=1S/C18H32O4/c1-5-8-9-13-11-17(21,6-2)16(12(13)4)18(7-3)14(19)10-15(20)22-18/h12-14,16,19,21H,5-11H2,1-4H3/t12-,13+,14+,16+,17-,18-/m1/s1
InChIKeyUBWSIOKTVLUARI-RMWQOVRUSA-N
XLogP3.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.05
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,4S,5R)-4-butyl-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one?
The IUPAC name of (4S,5S)-5-[(1S,2R,4S,5R)-4-butyl-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one (CID 53363203) is (4S,5S)-5-[(1S,2R,4S,5R)-4-butyl-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one.
What is the SMILES notation for (4S,5S)-5-[(1S,2R,4S,5R)-4-butyl-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one?
The canonical SMILES for (4S,5S)-5-[(1S,2R,4S,5R)-4-butyl-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one is CCCC[C@H]1C[C@](O)(CC)[C@@H]([C@]2(CC)OC(=O)C[C@@H]2O)[C@@H]1C.
What is the InChIKey of (4S,5S)-5-[(1S,2R,4S,5R)-4-butyl-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one?
The InChIKey is UBWSIOKTVLUARI-RMWQOVRUSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-8-9-13-11-17(21,6-2)16(12(13)4)18(7-3)14(19)10-15(20)22-18/h12-14,16,19,21H,5-11H2,1-4H3/t12-,13+,14+,16+,17-,18-/m1/s1.
What are the key properties of (4S,5S)-5-[(1S,2R,4S,5R)-4-butyl-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one?
(4S,5S)-5-[(1S,2R,4S,5R)-4-butyl-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one has a molecular weight of 312.45 g/mol, XLogP of 3.05, 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,4S,5R)-4-butyl-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one is sourced from PubChem (CID 53363203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).