(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate

C14H27NO5S — CID 88781365

IUPAC(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate
SMILESCN1C(C)(C)CC2(CC1(C)C)OCC(COS(C)(=O)=O)O2
InChIInChI=1S/C14H27NO5S/c1-12(2)9-14(10-13(3,4)15(12)5)18-7-11(20-14)8-19-21(6,16)17/h11H,7-10H2,1-6H3
InChIKeyNXBQVQMVFORZRV-UHFFFAOYSA-N
MW321.44 g/mol
LogP1.36
Rot. Bonds3

About (7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate

(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate (PubChem CID 88781365) has the molecular formula C14H27NO5S and a molecular weight of 321.44 g/mol. Its IUPAC name is (7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate
PubChem CID88781365
Molecular FormulaC14H27NO5S
Molecular Weight321.44 g/mol
Exact Mass321.16
IUPAC Name(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate
SMILESCN1C(C)(C)CC2(CC1(C)C)OCC(COS(C)(=O)=O)O2
InChIInChI=1S/C14H27NO5S/c1-12(2)9-14(10-13(3,4)15(12)5)18-7-11(20-14)8-19-21(6,16)17/h11H,7-10H2,1-6H3
InChIKeyNXBQVQMVFORZRV-UHFFFAOYSA-N
XLogP1.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.36
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 (7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate?
The IUPAC name of (7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate (CID 88781365) is (7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate.
What is the SMILES notation for (7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate?
The canonical SMILES for (7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate is CN1C(C)(C)CC2(CC1(C)C)OCC(COS(C)(=O)=O)O2.
What is the InChIKey of (7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate?
The InChIKey is NXBQVQMVFORZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5S/c1-12(2)9-14(10-13(3,4)15(12)5)18-7-11(20-14)8-19-21(6,16)17/h11H,7-10H2,1-6H3.
What are the key properties of (7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate?
(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate has a molecular weight of 321.44 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl methanesulfonate is sourced from PubChem (CID 88781365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).