(3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one

C7H12O4 — CID 130875371

IUPAC(3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one
SMILESCC[C@H]1OC(=O)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C7H12O4/c1-3-4-7(2,10)5(8)6(9)11-4/h4-5,8,10H,3H2,1-2H3/t4-,5-,7-/m1/s1
InChIKeyAMJAASNCWNBMGQ-WYDQCIBASA-N
MW160.17 g/mol
LogP-0.57
Rot. Bonds1

About (3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one

(3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one (PubChem CID 130875371) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one
PubChem CID130875371
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one
SMILESCC[C@H]1OC(=O)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C7H12O4/c1-3-4-7(2,10)5(8)6(9)11-4/h4-5,8,10H,3H2,1-2H3/t4-,5-,7-/m1/s1
InChIKeyAMJAASNCWNBMGQ-WYDQCIBASA-N
XLogP-0.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71267236
(3R,4R,5S,6S,7R,9S,10Z,11S,12S,13R,14S)-14-ethyl-4,6,7,12,13-pentahydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 125029696
(2R,3S,4R,8R,10R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71256786
(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-3,5,6,8,10,10,11,12,13,14-decamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 142879167
(3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one
CID 102455178
(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 145467930
6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione
CID 140973456
(2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one
CID 143277701
(3R,4S,5R,7R,9R,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-imino-4-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 89224780
(2R,3S,4R,5R,8R,10R,11S,12R,14R)-11-tert-butyl-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
CID 58756475
2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one
CID 162815841
(3R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-imino-7-methoxy-3,6,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione
CID 143101141

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one?
The IUPAC name of (3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one (CID 130875371) is (3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one?
The canonical SMILES for (3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one is CC[C@H]1OC(=O)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one?
The InChIKey is AMJAASNCWNBMGQ-WYDQCIBASA-N. The full InChI is InChI=1S/C7H12O4/c1-3-4-7(2,10)5(8)6(9)11-4/h4-5,8,10H,3H2,1-2H3/t4-,5-,7-/m1/s1.
What are the key properties of (3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one?
(3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one has a molecular weight of 160.17 g/mol, XLogP of -0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one is sourced from PubChem (CID 130875371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).