[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate

C21H30O4S — CID 13006271

IUPAC[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CS(=O)(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C21H30O4S/c1-15(14-26(23,24)17-8-5-4-6-9-17)18-11-12-19-20(25-16(2)22)10-7-13-21(18,19)3/h4-6,8-9,15,18-20H,7,10-14H2,1-3H3/t15-,18-,19+,20+,21-/m1/s1
InChIKeyWMZDMZWBDSCIEG-DRYZZIBHSA-N
MW378.53 g/mol
LogP4.24
Rot. Bonds5

About [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate

[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate (PubChem CID 13006271) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
PubChem CID13006271
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Name[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CS(=O)(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C21H30O4S/c1-15(14-26(23,24)17-8-5-4-6-9-17)18-11-12-19-20(25-16(2)22)10-7-13-21(18,19)3/h4-6,8-9,15,18-20H,7,10-14H2,1-3H3/t15-,18-,19+,20+,21-/m1/s1
InChIKeyWMZDMZWBDSCIEG-DRYZZIBHSA-N
XLogP4.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
The IUPAC name of [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate (CID 13006271) is [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate.
What is the SMILES notation for [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
The canonical SMILES for [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate is CC(=O)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CS(=O)(=O)c3ccccc3)CC[C@@H]12.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
The InChIKey is WMZDMZWBDSCIEG-DRYZZIBHSA-N. The full InChI is InChI=1S/C21H30O4S/c1-15(14-26(23,24)17-8-5-4-6-9-17)18-11-12-19-20(25-16(2)22)10-7-13-21(18,19)3/h4-6,8-9,15,18-20H,7,10-14H2,1-3H3/t15-,18-,19+,20+,21-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate has a molecular weight of 378.53 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate is sourced from PubChem (CID 13006271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).