(1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

C25H34O7S2 — CID 11145653

IUPAC(1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1O[C@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C25H34O7S2/c1-23(2)14-10-11-25(23,16(26)12-14)13-33(27)21-19-17-18(32-24(3,4)31-17)20(30-19)22(21)34(28,29)15-8-6-5-7-9-15/h5-9,14,16-22,26H,10-13H2,1-4H3/t14-,16-,17+,18-,19+,20-,21-,22-,25-,33?/m1/s1
InChIKeyGYDAFPUZQIESHQ-DIVRXKPKSA-N
MW510.67 g/mol
LogP2.43
Rot. Bonds5

About (1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 11145653) has the molecular formula C25H34O7S2 and a molecular weight of 510.67 g/mol. Its IUPAC name is (1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID11145653
Molecular FormulaC25H34O7S2
Molecular Weight510.67 g/mol
Exact Mass510.17
IUPAC Name(1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1O[C@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C25H34O7S2/c1-23(2)14-10-11-25(23,16(26)12-14)13-33(27)21-19-17-18(32-24(3,4)31-17)20(30-19)22(21)34(28,29)15-8-6-5-7-9-15/h5-9,14,16-22,26H,10-13H2,1-4H3/t14-,16-,17+,18-,19+,20-,21-,22-,25-,33?/m1/s1
InChIKeyGYDAFPUZQIESHQ-DIVRXKPKSA-N
XLogP2.43
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

[(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate
CID 134922385
1-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-N-phenylmethanesulfonamide
CID 74033660
(1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol
CID 11761643
(1R,2S,4R)-1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 14593278
[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 174646583
[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 142707993
[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl-methyl-phenylselanium chloride
CID 11057487
(2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile
CID 100978590
1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide
CID 101248125
(2R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 70073095
(1S,2R,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 10386472
6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 14470256

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 11145653) is (1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)O[C@@H]2[C@H](O1)[C@@H]1O[C@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C.
What is the InChIKey of (1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is GYDAFPUZQIESHQ-DIVRXKPKSA-N. The full InChI is InChI=1S/C25H34O7S2/c1-23(2)14-10-11-25(23,16(26)12-14)13-33(27)21-19-17-18(32-24(3,4)31-17)20(30-19)22(21)34(28,29)15-8-6-5-7-9-15/h5-9,14,16-22,26H,10-13H2,1-4H3/t14-,16-,17+,18-,19+,20-,21-,22-,25-,33?/m1/s1.
What are the key properties of (1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 510.67 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 11145653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).