11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one

C12H18O3S — CID 22297606

IUPAC11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one
SMILESCC1(C)C2CC(O)C3(CSCC(=O)OC13)C2
InChIInChI=1S/C12H18O3S/c1-11(2)7-3-8(13)12(4-7)6-16-5-9(14)15-10(11)12/h7-8,10,13H,3-6H2,1-2H3
InChIKeyMZQJTYOGJWZLAA-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.44
Rot. Bonds

About 11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one

11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one (PubChem CID 22297606) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one.

Molecular Properties

Compound Name11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one
PubChem CID22297606
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one
SMILESCC1(C)C2CC(O)C3(CSCC(=O)OC13)C2
InChIInChI=1S/C12H18O3S/c1-11(2)7-3-8(13)12(4-7)6-16-5-9(14)15-10(11)12/h7-8,10,13H,3-6H2,1-2H3
InChIKeyMZQJTYOGJWZLAA-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one?
The IUPAC name of 11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one (CID 22297606) is 11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one.
What is the SMILES notation for 11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one?
The canonical SMILES for 11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one is CC1(C)C2CC(O)C3(CSCC(=O)OC13)C2.
What is the InChIKey of 11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one?
The InChIKey is MZQJTYOGJWZLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-11(2)7-3-8(13)12(4-7)6-16-5-9(14)15-10(11)12/h7-8,10,13H,3-6H2,1-2H3.
What are the key properties of 11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one?
11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one has a molecular weight of 242.34 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one is sourced from PubChem (CID 22297606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).