[(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C12H15IO7 — CID 102221012

IUPAC[(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C(I)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H15IO7/c1-6(14)17-5-10-12(20-8(3)16)11(19-7(2)15)9(13)4-18-10/h4,10-12H,5H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyWFNKIWQIEHAHQU-IJLUTSLNSA-N
MW398.15 g/mol
LogP1.09
Rot. Bonds4

About [(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 102221012) has the molecular formula C12H15IO7 and a molecular weight of 398.15 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID102221012
Molecular FormulaC12H15IO7
Molecular Weight398.15 g/mol
Exact Mass397.99
IUPAC Name[(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C(I)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H15IO7/c1-6(14)17-5-10-12(20-8(3)16)11(19-7(2)15)9(13)4-18-10/h4,10-12H,5H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyWFNKIWQIEHAHQU-IJLUTSLNSA-N
XLogP1.09
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.15
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 102221012) is [(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC=C(I)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is WFNKIWQIEHAHQU-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H15IO7/c1-6(14)17-5-10-12(20-8(3)16)11(19-7(2)15)9(13)4-18-10/h4,10-12H,5H2,1-3H3/t10-,11-,12-/m1/s1.
What are the key properties of [(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 398.15 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 102221012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).