(3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one

C11H16O3 — CID 156581212

IUPAC(3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one
SMILESC=C/C=C\[C@H]1OC(=O)[C@@H](CCC)[C@@H]1O
InChIInChI=1S/C11H16O3/c1-3-5-7-9-10(12)8(6-4-2)11(13)14-9/h3,5,7-10,12H,1,4,6H2,2H3/b7-5-/t8-,9+,10-/m0/s1
InChIKeyCLZDSPMLLVOAQE-LLFMIUTKSA-N
MW196.25 g/mol
LogP1.43
Rot. Bonds4

About (3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one

(3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one (PubChem CID 156581212) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one
PubChem CID156581212
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one
SMILESC=C/C=C\[C@H]1OC(=O)[C@@H](CCC)[C@@H]1O
InChIInChI=1S/C11H16O3/c1-3-5-7-9-10(12)8(6-4-2)11(13)14-9/h3,5,7-10,12H,1,4,6H2,2H3/b7-5-/t8-,9+,10-/m0/s1
InChIKeyCLZDSPMLLVOAQE-LLFMIUTKSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Simplexolide B
CID 60144493
(Z)-7-[(2R,3S,4R)-4-Hydroxy-2-((E)-(S)-3-hydroxy-oct-1-enyl)-tetrahydro-furan-3-yl]-hept-5-enoic acid
CID 44393474
Simplexolide E
CID 60144650
Trichocladinol G
CID 76332013
(Z)-7-[(2R,3S,4R)-4-Hydroxy-2-((E)-(R)-3-hydroxy-oct-1-enyl)-tetrahydro-furan-3-yl]-hept-5-enoic acid
CID 44393475
(3R,4S,5S)-3-[(1E)-dodeca-1,11-dienyl]-4-hydroxy-5-methyloxolan-2-one
CID 145960392
(3R,4R,5R)-3-[(1E)-dodeca-1,11-dienyl]-4-hydroxy-5-methyloxolan-2-one
CID 145961962
(4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methyloxolan-2-one
CID 168285130
Spiroleptosphol U
CID 146682647
Chaetominin A
CID 146682829
Toblerol F
CID 139591533
Asperbutanolide A
CID 178328597

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one?
The IUPAC name of (3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one (CID 156581212) is (3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one?
The canonical SMILES for (3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one is C=C/C=C\[C@H]1OC(=O)[C@@H](CCC)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one?
The InChIKey is CLZDSPMLLVOAQE-LLFMIUTKSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-5-7-9-10(12)8(6-4-2)11(13)14-9/h3,5,7-10,12H,1,4,6H2,2H3/b7-5-/t8-,9+,10-/m0/s1.
What are the key properties of (3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one?
(3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-propyloxolan-2-one is sourced from PubChem (CID 156581212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).