cyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid

C15H22O7S — CID 160715461

IUPACcyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid
SMILESO=C(OC1C2CC3COC1C3C2)OC(C1CCCC1)S(=O)(=O)O
InChIInChI=1S/C15H22O7S/c16-15(22-14(23(17,18)19)8-3-1-2-4-8)21-12-9-5-10-7-20-13(12)11(10)6-9/h8-14H,1-7H2,(H,17,18,19)
InChIKeyRBFAIZYZOGYUQM-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.97
Rot. Bonds4

About cyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid

cyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid (PubChem CID 160715461) has the molecular formula C15H22O7S and a molecular weight of 346.40 g/mol. Its IUPAC name is cyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid.

Molecular Properties

Compound Namecyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid
PubChem CID160715461
Molecular FormulaC15H22O7S
Molecular Weight346.40 g/mol
Exact Mass346.11
IUPAC Namecyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid
SMILESO=C(OC1C2CC3COC1C3C2)OC(C1CCCC1)S(=O)(=O)O
InChIInChI=1S/C15H22O7S/c16-15(22-14(23(17,18)19)8-3-1-2-4-8)21-12-9-5-10-7-20-13(12)11(10)6-9/h8-14H,1-7H2,(H,17,18,19)
InChIKeyRBFAIZYZOGYUQM-UHFFFAOYSA-N
XLogP1.97
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid?
The IUPAC name of cyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid (CID 160715461) is cyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid.
What is the SMILES notation for cyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid?
The canonical SMILES for cyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid is O=C(OC1C2CC3COC1C3C2)OC(C1CCCC1)S(=O)(=O)O.
What is the InChIKey of cyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid?
The InChIKey is RBFAIZYZOGYUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O7S/c16-15(22-14(23(17,18)19)8-3-1-2-4-8)21-12-9-5-10-7-20-13(12)11(10)6-9/h8-14H,1-7H2,(H,17,18,19).
What are the key properties of cyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid?
cyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid has a molecular weight of 346.40 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyloxy)methanesulfonic acid is sourced from PubChem (CID 160715461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).