1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol

C14H26O5S — CID 87960880

IUPAC1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol
SMILESCCCCS(=O)(=O)CC12CC(CCC1(C)O)C(C)OO2
InChIInChI=1S/C14H26O5S/c1-4-5-8-20(16,17)10-14-9-12(11(2)18-19-14)6-7-13(14,3)15/h11-12,15H,4-10H2,1-3H3
InChIKeyYZTAXNNDQLRBKT-UHFFFAOYSA-N
MW306.42 g/mol
LogP1.84
Rot. Bonds5

About 1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol

1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol (PubChem CID 87960880) has the molecular formula C14H26O5S and a molecular weight of 306.42 g/mol. Its IUPAC name is 1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol.

Molecular Properties

Compound Name1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol
PubChem CID87960880
Molecular FormulaC14H26O5S
Molecular Weight306.42 g/mol
Exact Mass306.15
IUPAC Name1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol
SMILESCCCCS(=O)(=O)CC12CC(CCC1(C)O)C(C)OO2
InChIInChI=1S/C14H26O5S/c1-4-5-8-20(16,17)10-14-9-12(11(2)18-19-14)6-7-13(14,3)15/h11-12,15H,4-10H2,1-3H3
InChIKeyYZTAXNNDQLRBKT-UHFFFAOYSA-N
XLogP1.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
The IUPAC name of 1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol (CID 87960880) is 1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol.
What is the SMILES notation for 1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
The canonical SMILES for 1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol is CCCCS(=O)(=O)CC12CC(CCC1(C)O)C(C)OO2.
What is the InChIKey of 1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
The InChIKey is YZTAXNNDQLRBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5S/c1-4-5-8-20(16,17)10-14-9-12(11(2)18-19-14)6-7-13(14,3)15/h11-12,15H,4-10H2,1-3H3.
What are the key properties of 1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol has a molecular weight of 306.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol is sourced from PubChem (CID 87960880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).