(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C20H31NO2S — CID 11256589

IUPAC(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILES[H]N=S(=O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C)c1ccccc1
InChIInChI=1S/C20H31NO2S/c1-15(12-14-24(21,23)16-7-4-3-5-8-16)17-10-11-18-19(22)9-6-13-20(17,18)2/h3-5,7-8,15,17-19,21-22H,6,9-14H2,1-2H3/t15-,17-,18+,19+,20-,24?/m1/s1
InChIKeyKKKYGQMNWCKOQP-JXQOHXAGSA-N
MW349.54 g/mol
LogP4.70
Rot. Bonds5

About (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 11256589) has the molecular formula C20H31NO2S and a molecular weight of 349.54 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID11256589
Molecular FormulaC20H31NO2S
Molecular Weight349.54 g/mol
Exact Mass349.21
IUPAC Name(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILES[H]N=S(=O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C)c1ccccc1
InChIInChI=1S/C20H31NO2S/c1-15(12-14-24(21,23)16-7-4-3-5-8-16)17-10-11-18-19(22)9-6-13-20(17,18)2/h3-5,7-8,15,17-19,21-22H,6,9-14H2,1-2H3/t15-,17-,18+,19+,20-,24?/m1/s1
InChIKeyKKKYGQMNWCKOQP-JXQOHXAGSA-N
XLogP4.70
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 11256589) is (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is [H]N=S(=O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C)c1ccccc1.
What is the InChIKey of (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is KKKYGQMNWCKOQP-JXQOHXAGSA-N. The full InChI is InChI=1S/C20H31NO2S/c1-15(12-14-24(21,23)16-7-4-3-5-8-16)17-10-11-18-19(22)9-6-13-20(17,18)2/h3-5,7-8,15,17-19,21-22H,6,9-14H2,1-2H3/t15-,17-,18+,19+,20-,24?/m1/s1.
What are the key properties of (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 349.54 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 11256589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).