(2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene

C17H13FI2OS — CID 59827006

IUPAC(2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene
SMILESFc1ccc2c(c1)[C@@H]1OC(CI)C[C@@H]1c1cc(I)ccc1S2
InChIInChI=1S/C17H13FI2OS/c18-9-1-3-16-14(5-9)17-13(7-11(8-19)21-17)12-6-10(20)2-4-15(12)22-16/h1-6,11,13,17H,7-8H2/t11?,13-,17-/m1/s1
InChIKeyPWPDLVIQNDEMRQ-STQVRIHGSA-N
MW538.16 g/mol
LogP5.94
Rot. Bonds1

About (2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene

(2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene (PubChem CID 59827006) has the molecular formula C17H13FI2OS and a molecular weight of 538.16 g/mol. Its IUPAC name is (2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene.

Molecular Properties

Compound Name(2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene
PubChem CID59827006
Molecular FormulaC17H13FI2OS
Molecular Weight538.16 g/mol
Exact Mass537.88
IUPAC Name(2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene
SMILESFc1ccc2c(c1)[C@@H]1OC(CI)C[C@@H]1c1cc(I)ccc1S2
InChIInChI=1S/C17H13FI2OS/c18-9-1-3-16-14(5-9)17-13(7-11(8-19)21-17)12-6-10(20)2-4-15(12)22-16/h1-6,11,13,17H,7-8H2/t11?,13-,17-/m1/s1
InChIKeyPWPDLVIQNDEMRQ-STQVRIHGSA-N
XLogP5.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.16
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene?
The IUPAC name of (2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene (CID 59827006) is (2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene.
What is the SMILES notation for (2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene?
The canonical SMILES for (2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene is Fc1ccc2c(c1)[C@@H]1OC(CI)C[C@@H]1c1cc(I)ccc1S2.
What is the InChIKey of (2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene?
The InChIKey is PWPDLVIQNDEMRQ-STQVRIHGSA-N. The full InChI is InChI=1S/C17H13FI2OS/c18-9-1-3-16-14(5-9)17-13(7-11(8-19)21-17)12-6-10(20)2-4-15(12)22-16/h1-6,11,13,17H,7-8H2/t11?,13-,17-/m1/s1.
What are the key properties of (2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene?
(2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene has a molecular weight of 538.16 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene is sourced from PubChem (CID 59827006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).