[(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate

C13H19IO8 — CID 11133767

IUPAC[(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CI)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H19IO8/c1-6(15)19-10-9(5-14)22-13(18-4)12(21-8(3)17)11(10)20-7(2)16/h9-13H,5H2,1-4H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyWKINNAVZJINYDX-LBELIVKGSA-N
MW430.19 g/mol
LogP0.59
Rot. Bonds5

About [(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate

[(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate (PubChem CID 11133767) has the molecular formula C13H19IO8 and a molecular weight of 430.19 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate
PubChem CID11133767
Molecular FormulaC13H19IO8
Molecular Weight430.19 g/mol
Exact Mass430.01
IUPAC Name[(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CI)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H19IO8/c1-6(15)19-10-9(5-14)22-13(18-4)12(21-8(3)17)11(10)20-7(2)16/h9-13H,5H2,1-4H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyWKINNAVZJINYDX-LBELIVKGSA-N
XLogP0.59
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.19
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate (CID 11133767) is [(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate is CO[C@H]1O[C@H](CI)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate?
The InChIKey is WKINNAVZJINYDX-LBELIVKGSA-N. The full InChI is InChI=1S/C13H19IO8/c1-6(15)19-10-9(5-14)22-13(18-4)12(21-8(3)17)11(10)20-7(2)16/h9-13H,5H2,1-4H3/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate?
[(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate has a molecular weight of 430.19 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 11133767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).