8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

C24H31IO7 — CID 170261576

IUPAC8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OC(CI)CCO
InChIInChI=1S/C24H31IO7/c1-11(2)22-17(31-22)18-24(32-18)21(3)6-4-13-14(10-28-19(13)27)15(21)8-16-23(24,30-16)20(22)29-12(9-25)5-7-26/h11-12,15-18,20,26H,4-10H2,1-3H3
InChIKeyQVLZRFLYNKQMIF-UHFFFAOYSA-N
MW558.41 g/mol
LogP2.31
Rot. Bonds6

About 8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (PubChem CID 170261576) has the molecular formula C24H31IO7 and a molecular weight of 558.41 g/mol. Its IUPAC name is 8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.

Molecular Properties

Compound Name8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
PubChem CID170261576
Molecular FormulaC24H31IO7
Molecular Weight558.41 g/mol
Exact Mass558.11
IUPAC Name8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OC(CI)CCO
InChIInChI=1S/C24H31IO7/c1-11(2)22-17(31-22)18-24(32-18)21(3)6-4-13-14(10-28-19(13)27)15(21)8-16-23(24,30-16)20(22)29-12(9-25)5-7-26/h11-12,15-18,20,26H,4-10H2,1-3H3
InChIKeyQVLZRFLYNKQMIF-UHFFFAOYSA-N
XLogP2.31
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The IUPAC name of 8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (CID 170261576) is 8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.
What is the SMILES notation for 8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The canonical SMILES for 8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OC(CI)CCO.
What is the InChIKey of 8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The InChIKey is QVLZRFLYNKQMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31IO7/c1-11(2)22-17(31-22)18-24(32-18)21(3)6-4-13-14(10-28-19(13)27)15(21)8-16-23(24,30-16)20(22)29-12(9-25)5-7-26/h11-12,15-18,20,26H,4-10H2,1-3H3.
What are the key properties of 8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one has a molecular weight of 558.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxy-1-iodobutan-2-yl)oxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is sourced from PubChem (CID 170261576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).