(3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one

C14H13IO4 — CID 100983307

IUPAC(3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one
SMILESC=C[C@@H]1C(=O)O[C@@H](CI)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13IO4/c1-2-9-13(12(6-15)19-14(9)16)8-3-4-10-11(5-8)18-7-17-10/h2-5,9,12-13H,1,6-7H2/t9-,12-,13-/m0/s1
InChIKeyQAAAGANJDIQIMQ-XDTLVQLUSA-N
MW372.16 g/mol
LogP2.66
Rot. Bonds3

About (3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one

(3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one (PubChem CID 100983307) has the molecular formula C14H13IO4 and a molecular weight of 372.16 g/mol. Its IUPAC name is (3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one
PubChem CID100983307
Molecular FormulaC14H13IO4
Molecular Weight372.16 g/mol
Exact Mass371.99
IUPAC Name(3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one
SMILESC=C[C@@H]1C(=O)O[C@@H](CI)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13IO4/c1-2-9-13(12(6-15)19-14(9)16)8-3-4-10-11(5-8)18-7-17-10/h2-5,9,12-13H,1,6-7H2/t9-,12-,13-/m0/s1
InChIKeyQAAAGANJDIQIMQ-XDTLVQLUSA-N
XLogP2.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole
CID 102379940
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
CID 92529380
(1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one
CID 163092297
(1R,5R,6R,7R)-7-(1,3-benzodioxol-5-yl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
CID 10569137
[2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol
CID 102569426
(1S,5R,6R,7R,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 162937219
(1S,5R,6R,7R,8S)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 162860299
7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 14132415
5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 135676469
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one?
The IUPAC name of (3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one (CID 100983307) is (3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one?
The canonical SMILES for (3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one is C=C[C@@H]1C(=O)O[C@@H](CI)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one?
The InChIKey is QAAAGANJDIQIMQ-XDTLVQLUSA-N. The full InChI is InChI=1S/C14H13IO4/c1-2-9-13(12(6-15)19-14(9)16)8-3-4-10-11(5-8)18-7-17-10/h2-5,9,12-13H,1,6-7H2/t9-,12-,13-/m0/s1.
What are the key properties of (3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one?
(3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one has a molecular weight of 372.16 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one is sourced from PubChem (CID 100983307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).