(3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one

C11H17IO5 — CID 135077517

IUPAC(3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one
SMILESCCCCOC[C@H]1[C@H](O)[C@@H](I)[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C11H17IO5/c1-2-3-4-15-5-6-8(13)7(12)10-9(6)16-11(14)17-10/h6-10,13H,2-5H2,1H3/t6-,7+,8-,9+,10-/m0/s1
InChIKeyWOCLTWBBQKCNQM-LRPJSKTQSA-N
MW356.16 g/mol
LogP1.50
Rot. Bonds5

About (3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one

(3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one (PubChem CID 135077517) has the molecular formula C11H17IO5 and a molecular weight of 356.16 g/mol. Its IUPAC name is (3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one.

Molecular Properties

Compound Name(3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one
PubChem CID135077517
Molecular FormulaC11H17IO5
Molecular Weight356.16 g/mol
Exact Mass356.01
IUPAC Name(3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one
SMILESCCCCOC[C@H]1[C@H](O)[C@@H](I)[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C11H17IO5/c1-2-3-4-15-5-6-8(13)7(12)10-9(6)16-11(14)17-10/h6-10,13H,2-5H2,1H3/t6-,7+,8-,9+,10-/m0/s1
InChIKeyWOCLTWBBQKCNQM-LRPJSKTQSA-N
XLogP1.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one?
The IUPAC name of (3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one (CID 135077517) is (3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one.
What is the SMILES notation for (3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one?
The canonical SMILES for (3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one is CCCCOC[C@H]1[C@H](O)[C@@H](I)[C@@H]2OC(=O)O[C@H]12.
What is the InChIKey of (3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one?
The InChIKey is WOCLTWBBQKCNQM-LRPJSKTQSA-N. The full InChI is InChI=1S/C11H17IO5/c1-2-3-4-15-5-6-8(13)7(12)10-9(6)16-11(14)17-10/h6-10,13H,2-5H2,1H3/t6-,7+,8-,9+,10-/m0/s1.
What are the key properties of (3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one?
(3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one has a molecular weight of 356.16 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one is sourced from PubChem (CID 135077517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).