(E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol

C11H18O4S2 — CID 10660257

IUPAC(E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol
SMILESC/C=C/C(O)C1([C@H](O)/C=C/C)[S@](=O)CC[S@]1=O
InChIInChI=1S/C11H18O4S2/c1-3-5-9(12)11(10(13)6-4-2)16(14)7-8-17(11)15/h3-6,9-10,12-13H,7-8H2,1-2H3/b5-3+,6-4+/t9-,10?,16-,17-/m1/s1
InChIKeyPMLYFRXPSABLNC-LXSZLIOTSA-N
MW278.40 g/mol
LogP0.07
Rot. Bonds4

About (E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol

(E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol (PubChem CID 10660257) has the molecular formula C11H18O4S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol
PubChem CID10660257
Molecular FormulaC11H18O4S2
Molecular Weight278.40 g/mol
Exact Mass278.06
IUPAC Name(E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol
SMILESC/C=C/C(O)C1([C@H](O)/C=C/C)[S@](=O)CC[S@]1=O
InChIInChI=1S/C11H18O4S2/c1-3-5-9(12)11(10(13)6-4-2)16(14)7-8-17(11)15/h3-6,9-10,12-13H,7-8H2,1-2H3/b5-3+,6-4+/t9-,10?,16-,17-/m1/s1
InChIKeyPMLYFRXPSABLNC-LXSZLIOTSA-N
XLogP0.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol with MolForge

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Related Compounds

(E,1S)-1-[(1R,3R)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol
CID 10512570
(E)-1-[(1S,3S)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol
CID 22864876
(E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol
CID 54742871
(Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol
CID 177476684
(Z,1S)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol
CID 177482378
(Z,1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol
CID 177533640
(Z,1R)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol
CID 177611926

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol?
The IUPAC name of (E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol (CID 10660257) is (E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol.
What is the SMILES notation for (E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol?
The canonical SMILES for (E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol is C/C=C/C(O)C1([C@H](O)/C=C/C)[S@](=O)CC[S@]1=O.
What is the InChIKey of (E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol?
The InChIKey is PMLYFRXPSABLNC-LXSZLIOTSA-N. The full InChI is InChI=1S/C11H18O4S2/c1-3-5-9(12)11(10(13)6-4-2)16(14)7-8-17(11)15/h3-6,9-10,12-13H,7-8H2,1-2H3/b5-3+,6-4+/t9-,10?,16-,17-/m1/s1.
What are the key properties of (E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol?
(E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol has a molecular weight of 278.40 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol is sourced from PubChem (CID 10660257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).