(6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide

C14H17IO4S — CID 14383673

IUPAC(6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide
SMILESO=S1(=O)C[C@H](Cc2ccccc2)C2(C[C@H]1I)OCCO2
InChIInChI=1S/C14H17IO4S/c15-13-9-14(18-6-7-19-14)12(10-20(13,16)17)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m0/s1
InChIKeyDOLZAJFRFXREJS-STQMWFEESA-N
MW408.26 g/mol
LogP2.17
Rot. Bonds2

About (6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide

(6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide (PubChem CID 14383673) has the molecular formula C14H17IO4S and a molecular weight of 408.26 g/mol. Its IUPAC name is (6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide.

Molecular Properties

Compound Name(6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide
PubChem CID14383673
Molecular FormulaC14H17IO4S
Molecular Weight408.26 g/mol
Exact Mass407.99
IUPAC Name(6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide
SMILESO=S1(=O)C[C@H](Cc2ccccc2)C2(C[C@H]1I)OCCO2
InChIInChI=1S/C14H17IO4S/c15-13-9-14(18-6-7-19-14)12(10-20(13,16)17)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m0/s1
InChIKeyDOLZAJFRFXREJS-STQMWFEESA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide?
The IUPAC name of (6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide (CID 14383673) is (6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide.
What is the SMILES notation for (6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide?
The canonical SMILES for (6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide is O=S1(=O)C[C@H](Cc2ccccc2)C2(C[C@H]1I)OCCO2.
What is the InChIKey of (6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide?
The InChIKey is DOLZAJFRFXREJS-STQMWFEESA-N. The full InChI is InChI=1S/C14H17IO4S/c15-13-9-14(18-6-7-19-14)12(10-20(13,16)17)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m0/s1.
What are the key properties of (6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide?
(6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide has a molecular weight of 408.26 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide is sourced from PubChem (CID 14383673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).