(1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide

C8H12O6S — CID 134986662

IUPAC(1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide
SMILESCC1(C)O[C@@H]2COC3OS(=O)OC3[C@@H]2O1
InChIInChI=1S/C8H12O6S/c1-8(2)11-4-3-10-7-6(5(4)12-8)13-15(9)14-7/h4-7H,3H2,1-2H3/t4-,5-,6?,7?,15?/m1/s1
InChIKeyMCKHCNOOTYNVIK-NYONEBDRSA-N
MW236.24 g/mol
LogP-0.14
Rot. Bonds

About (1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide

(1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide (PubChem CID 134986662) has the molecular formula C8H12O6S and a molecular weight of 236.24 g/mol. Its IUPAC name is (1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide.

Molecular Properties

Compound Name(1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide
PubChem CID134986662
Molecular FormulaC8H12O6S
Molecular Weight236.24 g/mol
Exact Mass236.04
IUPAC Name(1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide
SMILESCC1(C)O[C@@H]2COC3OS(=O)OC3[C@@H]2O1
InChIInChI=1S/C8H12O6S/c1-8(2)11-4-3-10-7-6(5(4)12-8)13-15(9)14-7/h4-7H,3H2,1-2H3/t4-,5-,6?,7?,15?/m1/s1
InChIKeyMCKHCNOOTYNVIK-NYONEBDRSA-N
XLogP-0.14
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide with MolForge

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Related Compounds

(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134854494
(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130231338
(1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 126487744
7-methoxy-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane
CID 533685
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
(1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
CID 98453372
(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
CID 10465447
2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 59119744
(4S)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 89495539
methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 175959014
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
(1R)-1-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethanol
CID 12039524

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide?
The IUPAC name of (1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide (CID 134986662) is (1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide.
What is the SMILES notation for (1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide?
The canonical SMILES for (1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide is CC1(C)O[C@@H]2COC3OS(=O)OC3[C@@H]2O1.
What is the InChIKey of (1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide?
The InChIKey is MCKHCNOOTYNVIK-NYONEBDRSA-N. The full InChI is InChI=1S/C8H12O6S/c1-8(2)11-4-3-10-7-6(5(4)12-8)13-15(9)14-7/h4-7H,3H2,1-2H3/t4-,5-,6?,7?,15?/m1/s1.
What are the key properties of (1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide?
(1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide has a molecular weight of 236.24 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide is sourced from PubChem (CID 134986662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).