2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane

C22H36IO4S- — CID 145301563

IUPAC2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane
SMILESCC1=CCC(C2COC(C3OCC([I-]CC4CCC(C)SC4)CO3)OC2)CC1
InChIInChI=1S/C22H36IO4S/c1-15-3-7-18(8-4-15)19-10-24-21(25-11-19)22-26-12-20(13-27-22)23-9-17-6-5-16(2)28-14-17/h3,16-22H,4-14H2,1-2H3/q-1
InChIKeyRRWVBGYSULJIQE-UHFFFAOYSA-N
MW523.50 g/mol
LogP1.08
Rot. Bonds5

About 2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane

2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane (PubChem CID 145301563) has the molecular formula C22H36IO4S- and a molecular weight of 523.50 g/mol. Its IUPAC name is 2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane
PubChem CID145301563
Molecular FormulaC22H36IO4S-
Molecular Weight523.50 g/mol
Exact Mass523.14
IUPAC Name2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane
SMILESCC1=CCC(C2COC(C3OCC([I-]CC4CCC(C)SC4)CO3)OC2)CC1
InChIInChI=1S/C22H36IO4S/c1-15-3-7-18(8-4-15)19-10-24-21(25-11-19)22-26-12-20(13-27-22)23-9-17-6-5-16(2)28-14-17/h3,16-22H,4-14H2,1-2H3/q-1
InChIKeyRRWVBGYSULJIQE-UHFFFAOYSA-N
XLogP1.08
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane
CID 13435636
2-(4-methylcyclohex-3-en-1-yl)oxirane
CID 140666756
2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane
CID 163972403
(5R)-5-methyl-2-[(2S)-5-[(1R)-4-methylcyclohex-3-en-1-yl]oxan-2-yl]oxane
CID 155378283
tetrakis(1,4-bis(4-methylcyclohexyl)cyclohexane);pentakis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene;molecular hydrogen;dodecahydrate
CID 161058057
1-methyl-4-[(4-methylcyclohex-3-en-1-yl)methyl]cyclohexene
CID 23031272
1,4-dimethyl(113C)cyclohexene
CID 11018826
(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-[(1R)-4-methylcyclohex-3-en-1-yl]-3-oxabicyclo[3.3.1]non-6-ene
CID 124816609
1-methyl-4-propylcyclohexene
CID 102055246
2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 22876834
1,4-dimethylcyclohexene;2,5-dimethyloxane
CID 143612345
(4-methylcyclohex-3-en-1-yl)methanol
CID 564672

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane?
The IUPAC name of 2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane (CID 145301563) is 2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane.
What is the SMILES notation for 2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane?
The canonical SMILES for 2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane is CC1=CCC(C2COC(C3OCC([I-]CC4CCC(C)SC4)CO3)OC2)CC1.
What is the InChIKey of 2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane?
The InChIKey is RRWVBGYSULJIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36IO4S/c1-15-3-7-18(8-4-15)19-10-24-21(25-11-19)22-26-12-20(13-27-22)23-9-17-6-5-16(2)28-14-17/h3,16-22H,4-14H2,1-2H3/q-1.
What are the key properties of 2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane?
2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane has a molecular weight of 523.50 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane is sourced from PubChem (CID 145301563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).