5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone

C21H30O6S — CID 130456762

IUPAC5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone
SMILESCC1CC(C)C2(CSC3C(=O)OC(=O)C1C(C)(C)CC3(C)C)CC(=O)OC2=O
InChIInChI=1S/C21H30O6S/c1-11-7-12(2)21(8-13(22)26-18(21)25)10-28-15-17(24)27-16(23)14(11)19(3,4)9-20(15,5)6/h11-12,14-15H,7-10H2,1-6H3
InChIKeyRSJMVMZVADZMAL-UHFFFAOYSA-N
MW410.53 g/mol
LogP3.37
Rot. Bonds

About 5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone

5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone (PubChem CID 130456762) has the molecular formula C21H30O6S and a molecular weight of 410.53 g/mol. Its IUPAC name is 5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone.

Molecular Properties

Compound Name5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone
PubChem CID130456762
Molecular FormulaC21H30O6S
Molecular Weight410.53 g/mol
Exact Mass410.18
IUPAC Name5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone
SMILESCC1CC(C)C2(CSC3C(=O)OC(=O)C1C(C)(C)CC3(C)C)CC(=O)OC2=O
InChIInChI=1S/C21H30O6S/c1-11-7-12(2)21(8-13(22)26-18(21)25)10-28-15-17(24)27-16(23)14(11)19(3,4)9-20(15,5)6/h11-12,14-15H,7-10H2,1-6H3
InChIKeyRSJMVMZVADZMAL-UHFFFAOYSA-N
XLogP3.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone?
The IUPAC name of 5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone (CID 130456762) is 5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone.
What is the SMILES notation for 5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone?
The canonical SMILES for 5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone is CC1CC(C)C2(CSC3C(=O)OC(=O)C1C(C)(C)CC3(C)C)CC(=O)OC2=O.
What is the InChIKey of 5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone?
The InChIKey is RSJMVMZVADZMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6S/c1-11-7-12(2)21(8-13(22)26-18(21)25)10-28-15-17(24)27-16(23)14(11)19(3,4)9-20(15,5)6/h11-12,14-15H,7-10H2,1-6H3.
What are the key properties of 5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone?
5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone has a molecular weight of 410.53 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,12,12,14,14-hexamethylspiro[10-oxa-2-thiabicyclo[6.3.3]tetradecane-4,3'-oxolane]-2',5',9,11-tetrone is sourced from PubChem (CID 130456762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).