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

C17H30O4 — CID 71665570

IUPAC(4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one
SMILESCCC[C@@H]1[C@@H](C)C[C@](O)(CC)[C@H]1[C@]1(CC)OC(=O)C[C@@H]1O
InChIInChI=1S/C17H30O4/c1-5-8-12-11(4)10-16(20,6-2)15(12)17(7-3)13(18)9-14(19)21-17/h11-13,15,18,20H,5-10H2,1-4H3/t11-,12+,13-,15-,16+,17+/m0/s1
InChIKeyBSZWGEKCCWIUCC-FGBAQLTPSA-N
MW298.42 g/mol
LogP2.66
Rot. Bonds5

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

(4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one (PubChem CID 71665570) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one
PubChem CID71665570
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one
SMILESCCC[C@@H]1[C@@H](C)C[C@](O)(CC)[C@H]1[C@]1(CC)OC(=O)C[C@@H]1O
InChIInChI=1S/C17H30O4/c1-5-8-12-11(4)10-16(20,6-2)15(12)17(7-3)13(18)9-14(19)21-17/h11-13,15,18,20H,5-10H2,1-4H3/t11-,12+,13-,15-,16+,17+/m0/s1
InChIKeyBSZWGEKCCWIUCC-FGBAQLTPSA-N
XLogP2.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one?
The IUPAC name of (4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one (CID 71665570) is (4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one.
What is the SMILES notation for (4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one?
The canonical SMILES for (4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one is CCC[C@@H]1[C@@H](C)C[C@](O)(CC)[C@H]1[C@]1(CC)OC(=O)C[C@@H]1O.
What is the InChIKey of (4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one?
The InChIKey is BSZWGEKCCWIUCC-FGBAQLTPSA-N. The full InChI is InChI=1S/C17H30O4/c1-5-8-12-11(4)10-16(20,6-2)15(12)17(7-3)13(18)9-14(19)21-17/h11-13,15,18,20H,5-10H2,1-4H3/t11-,12+,13-,15-,16+,17+/m0/s1.
What are the key properties of (4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one?
(4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one has a molecular weight of 298.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one is sourced from PubChem (CID 71665570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).