[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate

C21H38O8S2 — CID 10814662

IUPAC[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate
SMILESC=C(C)CCC[C@@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](CCCC(=C)C)OS(C)(=O)=O
InChIInChI=1S/C21H38O8S2/c1-15(2)11-9-13-17(28-30(7,22)23)19-20(27-21(5,6)26-19)18(29-31(8,24)25)14-10-12-16(3)4/h17-20H,1,3,9-14H2,2,4-8H3/t17-,18-,19-,20-/m1/s1
InChIKeyKGDZLCLJECIJTD-UAFMIMERSA-N
MW482.66 g/mol
LogP3.69
Rot. Bonds14

About [(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate

[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate (PubChem CID 10814662) has the molecular formula C21H38O8S2 and a molecular weight of 482.66 g/mol. Its IUPAC name is [(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate
PubChem CID10814662
Molecular FormulaC21H38O8S2
Molecular Weight482.66 g/mol
Exact Mass482.20
IUPAC Name[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate
SMILESC=C(C)CCC[C@@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](CCCC(=C)C)OS(C)(=O)=O
InChIInChI=1S/C21H38O8S2/c1-15(2)11-9-13-17(28-30(7,22)23)19-20(27-21(5,6)26-19)18(29-31(8,24)25)14-10-12-16(3)4/h17-20H,1,3,9-14H2,2,4-8H3/t17-,18-,19-,20-/m1/s1
InChIKeyKGDZLCLJECIJTD-UAFMIMERSA-N
XLogP3.69
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.66
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate with MolForge

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Related Compounds

[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate
CID 10741295
[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate
CID 10574673
(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxy-5-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-1-ol
CID 10520206
[(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 150278765
[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate
CID 54344137
[(2R)-2-[(3aR,5S,6R,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate
CID 14077994
[(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate
CID 11143624
[(4R,5S)-5-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88611660
(2S)-2,6-dimethylhept-6-enoic acid
CID 57381237
[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 174237468
[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 73026809
[(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate
CID 118615098

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate?
The IUPAC name of [(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate (CID 10814662) is [(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate.
What is the SMILES notation for [(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate?
The canonical SMILES for [(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate is C=C(C)CCC[C@@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](CCCC(=C)C)OS(C)(=O)=O.
What is the InChIKey of [(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate?
The InChIKey is KGDZLCLJECIJTD-UAFMIMERSA-N. The full InChI is InChI=1S/C21H38O8S2/c1-15(2)11-9-13-17(28-30(7,22)23)19-20(27-21(5,6)26-19)18(29-31(8,24)25)14-10-12-16(3)4/h17-20H,1,3,9-14H2,2,4-8H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of [(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate?
[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate has a molecular weight of 482.66 g/mol, XLogP of 3.69, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-5-methyl-1-methylsulfonyloxyhex-5-enyl]-1,3-dioxolan-4-yl]-5-methylhex-5-enyl] methanesulfonate is sourced from PubChem (CID 10814662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).