(1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane

C15H18O6S — CID 10616110

IUPAC(1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane
SMILESCC1(C)O[C@@H]2[C@@H]3CO[C@@](CS(=O)(=O)c4ccccc4)(O3)[C@@H]2O1
InChIInChI=1S/C15H18O6S/c1-14(2)20-12-11-8-18-15(19-11,13(12)21-14)9-22(16,17)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12+,13+,15-/m0/s1
InChIKeyQKDOANUMQFCZGE-JLNYLFASSA-N
MW326.37 g/mol
LogP1.11
Rot. Bonds3

About (1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane

(1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane (PubChem CID 10616110) has the molecular formula C15H18O6S and a molecular weight of 326.37 g/mol. Its IUPAC name is (1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane
PubChem CID10616110
Molecular FormulaC15H18O6S
Molecular Weight326.37 g/mol
Exact Mass326.08
IUPAC Name(1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane
SMILESCC1(C)O[C@@H]2[C@@H]3CO[C@@](CS(=O)(=O)c4ccccc4)(O3)[C@@H]2O1
InChIInChI=1S/C15H18O6S/c1-14(2)20-12-11-8-18-15(19-11,13(12)21-14)9-22(16,17)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12+,13+,15-/m0/s1
InChIKeyQKDOANUMQFCZGE-JLNYLFASSA-N
XLogP1.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
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
(4R)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 102189636
(4R,5R)-4-(benzenesulfinylmethyl)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 134872995
(2R,3S,4R,6R)-6-(benzenesulfonyl)-3,4-dimethoxy-2-(methoxymethyl)oxane
CID 134878455
(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134878523

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane (CID 10616110) is (1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane is CC1(C)O[C@@H]2[C@@H]3CO[C@@](CS(=O)(=O)c4ccccc4)(O3)[C@@H]2O1.
What is the InChIKey of (1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane?
The InChIKey is QKDOANUMQFCZGE-JLNYLFASSA-N. The full InChI is InChI=1S/C15H18O6S/c1-14(2)20-12-11-8-18-15(19-11,13(12)21-14)9-22(16,17)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12+,13+,15-/m0/s1.
What are the key properties of (1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane?
(1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane has a molecular weight of 326.37 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 10616110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).