[3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate

C13H26O5S — CID 125482531

IUPAC[3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate
SMILESCC(C)(CCO[C@H]1CCCCO1)CCOS(C)(=O)=O
InChIInChI=1S/C13H26O5S/c1-13(2,8-11-18-19(3,14)15)7-10-17-12-6-4-5-9-16-12/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyCUJYYFUDIWXBFN-LBPRGKRZSA-N
MW294.41 g/mol
LogP2.31
Rot. Bonds8

About [3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate

[3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate (PubChem CID 125482531) has the molecular formula C13H26O5S and a molecular weight of 294.41 g/mol. Its IUPAC name is [3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate.

Molecular Properties

Compound Name[3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate
PubChem CID125482531
Molecular FormulaC13H26O5S
Molecular Weight294.41 g/mol
Exact Mass294.15
IUPAC Name[3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate
SMILESCC(C)(CCO[C@H]1CCCCO1)CCOS(C)(=O)=O
InChIInChI=1S/C13H26O5S/c1-13(2,8-11-18-19(3,14)15)7-10-17-12-6-4-5-9-16-12/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyCUJYYFUDIWXBFN-LBPRGKRZSA-N
XLogP2.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 52.31
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 [3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate?
The IUPAC name of [3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate (CID 125482531) is [3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate.
What is the SMILES notation for [3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate?
The canonical SMILES for [3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate is CC(C)(CCO[C@H]1CCCCO1)CCOS(C)(=O)=O.
What is the InChIKey of [3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate?
The InChIKey is CUJYYFUDIWXBFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H26O5S/c1-13(2,8-11-18-19(3,14)15)7-10-17-12-6-4-5-9-16-12/h12H,4-11H2,1-3H3/t12-/m0/s1.
What are the key properties of [3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate?
[3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate has a molecular weight of 294.41 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate is sourced from PubChem (CID 125482531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).