(1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene

C31H44O3S — CID 10696612

IUPAC(1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene
SMILESC[C@H](CCCC(C)(C)OCc1ccccc1)[C@H]1CC[C@H]2[C@H](S(=O)(=O)c3ccccc3)CCC[C@]12C
InChIInChI=1S/C31H44O3S/c1-24(13-11-21-30(2,3)34-23-25-14-7-5-8-15-25)27-19-20-28-29(18-12-22-31(27,28)4)35(32,33)26-16-9-6-10-17-26/h5-10,14-17,24,27-29H,11-13,18-23H2,1-4H3/t24-,27-,28+,29-,31-/m1/s1
InChIKeyBXALHURXDHLIKD-VEZAKBLNSA-N
MW496.76 g/mol
LogP7.85
Rot. Bonds10

About (1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene

(1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene (PubChem CID 10696612) has the molecular formula C31H44O3S and a molecular weight of 496.76 g/mol. Its IUPAC name is (1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene.

Molecular Properties

Compound Name(1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene
PubChem CID10696612
Molecular FormulaC31H44O3S
Molecular Weight496.76 g/mol
Exact Mass496.30
IUPAC Name(1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene
SMILESC[C@H](CCCC(C)(C)OCc1ccccc1)[C@H]1CC[C@H]2[C@H](S(=O)(=O)c3ccccc3)CCC[C@]12C
InChIInChI=1S/C31H44O3S/c1-24(13-11-21-30(2,3)34-23-25-14-7-5-8-15-25)27-19-20-28-29(18-12-22-31(27,28)4)35(32,33)26-16-9-6-10-17-26/h5-10,14-17,24,27-29H,11-13,18-23H2,1-4H3/t24-,27-,28+,29-,31-/m1/s1
InChIKeyBXALHURXDHLIKD-VEZAKBLNSA-N
XLogP7.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.76
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene with MolForge

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Related Compounds

(6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol
CID 102001193
[(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
CID 101088606
[(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 70991637
2-(7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propan-1-ol
CID 139704667
(1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene
CID 133268447
(3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 11035948
[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 58696807
[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane
CID 10370431
(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal
CID 11141565
(1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 159562349
[(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate
CID 162761261
3-[[(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]amino]phenol
CID 155527450

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene?
The IUPAC name of (1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene (CID 10696612) is (1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene.
What is the SMILES notation for (1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene?
The canonical SMILES for (1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene is C[C@H](CCCC(C)(C)OCc1ccccc1)[C@H]1CC[C@H]2[C@H](S(=O)(=O)c3ccccc3)CCC[C@]12C.
What is the InChIKey of (1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene?
The InChIKey is BXALHURXDHLIKD-VEZAKBLNSA-N. The full InChI is InChI=1S/C31H44O3S/c1-24(13-11-21-30(2,3)34-23-25-14-7-5-8-15-25)27-19-20-28-29(18-12-22-31(27,28)4)35(32,33)26-16-9-6-10-17-26/h5-10,14-17,24,27-29H,11-13,18-23H2,1-4H3/t24-,27-,28+,29-,31-/m1/s1.
What are the key properties of (1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene?
(1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene has a molecular weight of 496.76 g/mol, XLogP of 7.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene is sourced from PubChem (CID 10696612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).