[(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite

C21H27IO5S — CID 178184719

IUPAC[(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite
SMILESC=C=C(C)C[C@H]1CC[C@@H]2O[C@@H](CCS(=O)(=O)c3ccccc3)C[C@]2(COI)O1
InChIInChI=1S/C21H27IO5S/c1-3-16(2)13-17-9-10-20-21(27-17,15-25-22)14-18(26-20)11-12-28(23,24)19-7-5-4-6-8-19/h4-8,17-18,20H,1,9-15H2,2H3/t17-,18+,20+,21-/m1/s1
InChIKeyXIDYZYOYFYLXHF-YXYSEUPNSA-N
MW518.41 g/mol
LogP4.41
Rot. Bonds8

About [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite

[(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite (PubChem CID 178184719) has the molecular formula C21H27IO5S and a molecular weight of 518.41 g/mol. Its IUPAC name is [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite.

Molecular Properties

Compound Name[(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite
PubChem CID178184719
Molecular FormulaC21H27IO5S
Molecular Weight518.41 g/mol
Exact Mass518.06
IUPAC Name[(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite
SMILESC=C=C(C)C[C@H]1CC[C@@H]2O[C@@H](CCS(=O)(=O)c3ccccc3)C[C@]2(COI)O1
InChIInChI=1S/C21H27IO5S/c1-3-16(2)13-17-9-10-20-21(27-17,15-25-22)14-18(26-20)11-12-28(23,24)19-7-5-4-6-8-19/h4-8,17-18,20H,1,9-15H2,2H3/t17-,18+,20+,21-/m1/s1
InChIKeyXIDYZYOYFYLXHF-YXYSEUPNSA-N
XLogP4.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite?
The IUPAC name of [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite (CID 178184719) is [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite.
What is the SMILES notation for [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite?
The canonical SMILES for [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite is C=C=C(C)C[C@H]1CC[C@@H]2O[C@@H](CCS(=O)(=O)c3ccccc3)C[C@]2(COI)O1.
What is the InChIKey of [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite?
The InChIKey is XIDYZYOYFYLXHF-YXYSEUPNSA-N. The full InChI is InChI=1S/C21H27IO5S/c1-3-16(2)13-17-9-10-20-21(27-17,15-25-22)14-18(26-20)11-12-28(23,24)19-7-5-4-6-8-19/h4-8,17-18,20H,1,9-15H2,2H3/t17-,18+,20+,21-/m1/s1.
What are the key properties of [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite?
[(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite has a molecular weight of 518.41 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite is sourced from PubChem (CID 178184719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).