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

C14H26O3S — CID 54376920

IUPAC1-(butylsulfanylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol
SMILESCCCCSCC12CC(CCC1(C)O)C(C)OO2
InChIInChI=1S/C14H26O3S/c1-4-5-8-18-10-14-9-12(11(2)16-17-14)6-7-13(14,3)15/h11-12,15H,4-10H2,1-3H3
InChIKeyUXDZIZXVGUHPKH-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.16
Rot. Bonds5

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

1-(butylsulfanylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol (PubChem CID 54376920) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(butylsulfanylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol.

Molecular Properties

Compound Name1-(butylsulfanylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol
PubChem CID54376920
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name1-(butylsulfanylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol
SMILESCCCCSCC12CC(CCC1(C)O)C(C)OO2
InChIInChI=1S/C14H26O3S/c1-4-5-8-18-10-14-9-12(11(2)16-17-14)6-7-13(14,3)15/h11-12,15H,4-10H2,1-3H3
InChIKeyUXDZIZXVGUHPKH-UHFFFAOYSA-N
XLogP3.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(butylsulfanylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
The IUPAC name of 1-(butylsulfanylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol (CID 54376920) is 1-(butylsulfanylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol.
What is the SMILES notation for 1-(butylsulfanylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
The canonical SMILES for 1-(butylsulfanylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol is CCCCSCC12CC(CCC1(C)O)C(C)OO2.
What is the InChIKey of 1-(butylsulfanylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
The InChIKey is UXDZIZXVGUHPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-4-5-8-18-10-14-9-12(11(2)16-17-14)6-7-13(14,3)15/h11-12,15H,4-10H2,1-3H3.
What are the key properties of 1-(butylsulfanylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
1-(butylsulfanylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol has a molecular weight of 274.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylsulfanylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol is sourced from PubChem (CID 54376920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).