(4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane

C24H33IO4S — CID 122212401

IUPAC(4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane
SMILESC=C1COC(C)(C)O[C@H](/C=C(\C)CC/C=C(\C)CI)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H33IO4S/c1-18(10-9-11-19(2)15-25)14-23-22(20(3)16-28-24(4,5)29-23)17-30(26,27)21-12-7-6-8-13-21/h6-8,11-14,22-23H,3,9-10,15-17H2,1-2,4-5H3/b18-14+,19-11+/t22-,23+/m0/s1
InChIKeyHKXOCEYMNRVGKB-JMPICLFNSA-N
MW544.50 g/mol
LogP5.89
Rot. Bonds8

About (4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane

(4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane (PubChem CID 122212401) has the molecular formula C24H33IO4S and a molecular weight of 544.50 g/mol. Its IUPAC name is (4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane.

Molecular Properties

Compound Name(4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane
PubChem CID122212401
Molecular FormulaC24H33IO4S
Molecular Weight544.50 g/mol
Exact Mass544.11
IUPAC Name(4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane
SMILESC=C1COC(C)(C)O[C@H](/C=C(\C)CC/C=C(\C)CI)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H33IO4S/c1-18(10-9-11-19(2)15-25)14-23-22(20(3)16-28-24(4,5)29-23)17-30(26,27)21-12-7-6-8-13-21/h6-8,11-14,22-23H,3,9-10,15-17H2,1-2,4-5H3/b18-14+,19-11+/t22-,23+/m0/s1
InChIKeyHKXOCEYMNRVGKB-JMPICLFNSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 55.89
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
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4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
CID 146294528
(3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane?
The IUPAC name of (4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane (CID 122212401) is (4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane.
What is the SMILES notation for (4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane?
The canonical SMILES for (4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane is C=C1COC(C)(C)O[C@H](/C=C(\C)CC/C=C(\C)CI)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane?
The InChIKey is HKXOCEYMNRVGKB-JMPICLFNSA-N. The full InChI is InChI=1S/C24H33IO4S/c1-18(10-9-11-19(2)15-25)14-23-22(20(3)16-28-24(4,5)29-23)17-30(26,27)21-12-7-6-8-13-21/h6-8,11-14,22-23H,3,9-10,15-17H2,1-2,4-5H3/b18-14+,19-11+/t22-,23+/m0/s1.
What are the key properties of (4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane?
(4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane has a molecular weight of 544.50 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane is sourced from PubChem (CID 122212401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).