[(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate

C20H27IO8 — CID 10984184

IUPAC[(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2O[C@H]3CC(I)=CC(C)(C)[C@@H]3[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H27IO8/c1-9(22)25-8-14-17(26-10(2)23)18(27-11(3)24)15-16-13(28-19(15)29-14)6-12(21)7-20(16,4)5/h7,13-19H,6,8H2,1-5H3/t13-,14+,15+,16-,17+,18+,19-/m0/s1
InChIKeyPXJOSVXBTFBBQC-AGMWBROTSA-N
MW522.33 g/mol
LogP2.52
Rot. Bonds4

About [(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate

[(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate (PubChem CID 10984184) has the molecular formula C20H27IO8 and a molecular weight of 522.33 g/mol. Its IUPAC name is [(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate
PubChem CID10984184
Molecular FormulaC20H27IO8
Molecular Weight522.33 g/mol
Exact Mass522.08
IUPAC Name[(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2O[C@H]3CC(I)=CC(C)(C)[C@@H]3[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H27IO8/c1-9(22)25-8-14-17(26-10(2)23)18(27-11(3)24)15-16-13(28-19(15)29-14)6-12(21)7-20(16,4)5/h7,13-19H,6,8H2,1-5H3/t13-,14+,15+,16-,17+,18+,19-/m0/s1
InChIKeyPXJOSVXBTFBBQC-AGMWBROTSA-N
XLogP2.52
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate (CID 10984184) is [(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2O[C@H]3CC(I)=CC(C)(C)[C@@H]3[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate?
The InChIKey is PXJOSVXBTFBBQC-AGMWBROTSA-N. The full InChI is InChI=1S/C20H27IO8/c1-9(22)25-8-14-17(26-10(2)23)18(27-11(3)24)15-16-13(28-19(15)29-14)6-12(21)7-20(16,4)5/h7,13-19H,6,8H2,1-5H3/t13-,14+,15+,16-,17+,18+,19-/m0/s1.
What are the key properties of [(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate?
[(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate has a molecular weight of 522.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate is sourced from PubChem (CID 10984184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).