(1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane

C16H20O7S — CID 101024039

IUPAC(1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
SMILESCC1(C)O[C@H]2O[C@@H]3COC(CS(=O)(=O)c4ccccc4)O[C@@H]3[C@H]2O1
InChIInChI=1S/C16H20O7S/c1-16(2)22-14-13-11(20-15(14)23-16)8-19-12(21-13)9-24(17,18)10-6-4-3-5-7-10/h3-7,11-15H,8-9H2,1-2H3/t11-,12?,13+,14-,15-/m1/s1
InChIKeyIHOCFJGRHLXJGO-ZQQMXMEDSA-N
MW356.40 g/mol
LogP1.08
Rot. Bonds3

About (1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane

(1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane (PubChem CID 101024039) has the molecular formula C16H20O7S and a molecular weight of 356.40 g/mol. Its IUPAC name is (1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
PubChem CID101024039
Molecular FormulaC16H20O7S
Molecular Weight356.40 g/mol
Exact Mass356.09
IUPAC Name(1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
SMILESCC1(C)O[C@H]2O[C@@H]3COC(CS(=O)(=O)c4ccccc4)O[C@@H]3[C@H]2O1
InChIInChI=1S/C16H20O7S/c1-16(2)22-14-13-11(20-15(14)23-16)8-19-12(21-13)9-24(17,18)10-6-4-3-5-7-10/h3-7,11-15H,8-9H2,1-2H3/t11-,12?,13+,14-,15-/m1/s1
InChIKeyIHOCFJGRHLXJGO-ZQQMXMEDSA-N
XLogP1.08
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane with MolForge

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Related Compounds

(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane
CID 151626620
D-Mannofuranoside, 2,3:5,6-di-O-isopropylidene-1-phenylthio-
CID 603717
(1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 11189510
(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11449388
(1R,2R,4R,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane
CID 11483326
(3aS,4R,6R,6aS)-4-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(phenylthio)tetrahydrofuro[3,4-d][1,3]dioxole
CID 11783137
(4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 14730010
(E,1S)-3-(benzenesulfonyl)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-ol
CID 14914460
(E,1R)-3-(benzenesulfonyl)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-ol
CID 14914461
(4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 71560081
(4R,5R)-4-(benzenesulfinylmethyl)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 134872995

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane (CID 101024039) is (1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane is CC1(C)O[C@H]2O[C@@H]3COC(CS(=O)(=O)c4ccccc4)O[C@@H]3[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The InChIKey is IHOCFJGRHLXJGO-ZQQMXMEDSA-N. The full InChI is InChI=1S/C16H20O7S/c1-16(2)22-14-13-11(20-15(14)23-16)8-19-12(21-13)9-24(17,18)10-6-4-3-5-7-10/h3-7,11-15H,8-9H2,1-2H3/t11-,12?,13+,14-,15-/m1/s1.
What are the key properties of (1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
(1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane has a molecular weight of 356.40 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 101024039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).