[(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate

C14H20O6S — CID 54441407

IUPAC[(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate
SMILESCOc1cc([C@@H]2C[C@H]2COS(C)(=O)=O)cc(OC)c1OC
InChIInChI=1S/C14H20O6S/c1-17-12-6-9(7-13(18-2)14(12)19-3)11-5-10(11)8-20-21(4,15)16/h6-7,10-11H,5,8H2,1-4H3/t10-,11-/m0/s1
InChIKeyWOJCCSKRQWHEDA-QWRGUYRKSA-N
MW316.38 g/mol
LogP1.79
Rot. Bonds7

About [(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate

[(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate (PubChem CID 54441407) has the molecular formula C14H20O6S and a molecular weight of 316.38 g/mol. Its IUPAC name is [(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate
PubChem CID54441407
Molecular FormulaC14H20O6S
Molecular Weight316.38 g/mol
Exact Mass316.10
IUPAC Name[(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate
SMILESCOc1cc([C@@H]2C[C@H]2COS(C)(=O)=O)cc(OC)c1OC
InChIInChI=1S/C14H20O6S/c1-17-12-6-9(7-13(18-2)14(12)19-3)11-5-10(11)8-20-21(4,15)16/h6-7,10-11H,5,8H2,1-4H3/t10-,11-/m0/s1
InChIKeyWOJCCSKRQWHEDA-QWRGUYRKSA-N
XLogP1.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate?
The IUPAC name of [(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate (CID 54441407) is [(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate.
What is the SMILES notation for [(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate?
The canonical SMILES for [(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate is COc1cc([C@@H]2C[C@H]2COS(C)(=O)=O)cc(OC)c1OC.
What is the InChIKey of [(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate?
The InChIKey is WOJCCSKRQWHEDA-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20O6S/c1-17-12-6-9(7-13(18-2)14(12)19-3)11-5-10(11)8-20-21(4,15)16/h6-7,10-11H,5,8H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of [(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate?
[(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate has a molecular weight of 316.38 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]methyl methanesulfonate is sourced from PubChem (CID 54441407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).