(5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one

C13H16O4 — CID 163103939

IUPAC(5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one
SMILESCC=C=C[C@H]1O[C@@H]1[C@@H](O)/C=C\[C@H]1CCC(=O)O1
InChIInChI=1S/C13H16O4/c1-2-3-4-11-13(17-11)10(14)7-5-9-6-8-12(15)16-9/h2,4-5,7,9-11,13-14H,6,8H2,1H3/b7-5-/t3?,9-,10-,11+,13+/m0/s1
InChIKeyFBHYWPKGIKYEKG-KKNKIDFPSA-N
MW236.27 g/mol
LogP1.11
Rot. Bonds4

About (5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one

(5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one (PubChem CID 163103939) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one
PubChem CID163103939
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one
SMILESCC=C=C[C@H]1O[C@@H]1[C@@H](O)/C=C\[C@H]1CCC(=O)O1
InChIInChI=1S/C13H16O4/c1-2-3-4-11-13(17-11)10(14)7-5-9-6-8-12(15)16-9/h2,4-5,7,9-11,13-14H,6,8H2,1H3/b7-5-/t3?,9-,10-,11+,13+/m0/s1
InChIKeyFBHYWPKGIKYEKG-KKNKIDFPSA-N
XLogP1.11
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

Hepoxilin A3
CID 5283211
Hepoxilin B3
CID 16759353
(3E,5S,6R,9E,14R)-5-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8,11-trione
CID 11608885
(1R,2S,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-4-one
CID 24770097
(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid
CID 5460414
hepoxilin A3(1-)
CID 44237273
Hxa3
CID 52921899
(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate
CID 21158465
Topsentolide C2
CID 11681792
Topsentolide B2
CID 11559066
Topsentolide B3
CID 44575276
(1S,2R,7S,8E,10R)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-4-one
CID 132494994

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one?
The IUPAC name of (5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one (CID 163103939) is (5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one?
The canonical SMILES for (5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one is CC=C=C[C@H]1O[C@@H]1[C@@H](O)/C=C\[C@H]1CCC(=O)O1.
What is the InChIKey of (5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one?
The InChIKey is FBHYWPKGIKYEKG-KKNKIDFPSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-3-4-11-13(17-11)10(14)7-5-9-6-8-12(15)16-9/h2,4-5,7,9-11,13-14H,6,8H2,1H3/b7-5-/t3?,9-,10-,11+,13+/m0/s1.
What are the key properties of (5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one?
(5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one has a molecular weight of 236.27 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one is sourced from PubChem (CID 163103939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).