2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate

C13H24O5S — CID 87607910

IUPAC2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate
SMILESCC1([C@@H]2C[C@H](CCOS(C)(=O)=O)C2(C)C)OCCO1
InChIInChI=1S/C13H24O5S/c1-12(2)10(5-6-18-19(4,14)15)9-11(12)13(3)16-7-8-17-13/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1
InChIKeyJJVVGCNTNDTQPR-WDEREUQCSA-N
MW292.40 g/mol
LogP1.78
Rot. Bonds5

About 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate

2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate (PubChem CID 87607910) has the molecular formula C13H24O5S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate
PubChem CID87607910
Molecular FormulaC13H24O5S
Molecular Weight292.40 g/mol
Exact Mass292.13
IUPAC Name2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate
SMILESCC1([C@@H]2C[C@H](CCOS(C)(=O)=O)C2(C)C)OCCO1
InChIInChI=1S/C13H24O5S/c1-12(2)10(5-6-18-19(4,14)15)9-11(12)13(3)16-7-8-17-13/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1
InChIKeyJJVVGCNTNDTQPR-WDEREUQCSA-N
XLogP1.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate?
The IUPAC name of 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate (CID 87607910) is 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate?
The canonical SMILES for 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate is CC1([C@@H]2C[C@H](CCOS(C)(=O)=O)C2(C)C)OCCO1.
What is the InChIKey of 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate?
The InChIKey is JJVVGCNTNDTQPR-WDEREUQCSA-N. The full InChI is InChI=1S/C13H24O5S/c1-12(2)10(5-6-18-19(4,14)15)9-11(12)13(3)16-7-8-17-13/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate?
2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate has a molecular weight of 292.40 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]ethyl methanesulfonate is sourced from PubChem (CID 87607910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).