[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate

C17H34O8S2 — CID 10741295

IUPAC[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate
SMILESCCCC[C@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CCCC)OS(C)(=O)=O
InChIInChI=1S/C17H34O8S2/c1-7-9-11-13(24-26(5,18)19)15-16(23-17(3,4)22-15)14(12-10-8-2)25-27(6,20)21/h13-16H,7-12H2,1-6H3/t13-,14-,15+,16+/m0/s1
InChIKeyNZMQBEPAPOMJRY-CAOSSQGBSA-N
MW430.59 g/mol
LogP2.58
Rot. Bonds12

About [(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate

[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate (PubChem CID 10741295) has the molecular formula C17H34O8S2 and a molecular weight of 430.59 g/mol. Its IUPAC name is [(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate
PubChem CID10741295
Molecular FormulaC17H34O8S2
Molecular Weight430.59 g/mol
Exact Mass430.17
IUPAC Name[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate
SMILESCCCC[C@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CCCC)OS(C)(=O)=O
InChIInChI=1S/C17H34O8S2/c1-7-9-11-13(24-26(5,18)19)15-16(23-17(3,4)22-15)14(12-10-8-2)25-27(6,20)21/h13-16H,7-12H2,1-6H3/t13-,14-,15+,16+/m0/s1
InChIKeyNZMQBEPAPOMJRY-CAOSSQGBSA-N
XLogP2.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate
CID 10574673
[(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
[(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 150278765
(1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol
CID 102339676
[(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
nonacosan-11-yl methanesulfonate
CID 162497235
heptatriacontan-19-yl methanesulfonate
CID 59202246
1-methylsulfonyloxypentyl acetate
CID 141334012
1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate
CID 10694226
[(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate
CID 10674376
[(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
(1R)-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)nonadecan-1-ol
CID 69074201

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate?
The IUPAC name of [(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate (CID 10741295) is [(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate?
The canonical SMILES for [(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate is CCCC[C@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CCCC)OS(C)(=O)=O.
What is the InChIKey of [(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate?
The InChIKey is NZMQBEPAPOMJRY-CAOSSQGBSA-N. The full InChI is InChI=1S/C17H34O8S2/c1-7-9-11-13(24-26(5,18)19)15-16(23-17(3,4)22-15)14(12-10-8-2)25-27(6,20)21/h13-16H,7-12H2,1-6H3/t13-,14-,15+,16+/m0/s1.
What are the key properties of [(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate?
[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate has a molecular weight of 430.59 g/mol, XLogP of 2.58, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate is sourced from PubChem (CID 10741295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).