(3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole

C26H28N2O2S — CID 59919083

IUPAC(3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole
SMILESCC1(C)c2ccccc2[C@H]2OC(CSCC3=N[C@H]4[C@@H](O3)c3ccccc3C4(C)C)=N[C@H]21
InChIInChI=1S/C26H28N2O2S/c1-25(2)17-11-7-5-9-15(17)21-23(25)27-19(29-21)13-31-14-20-28-24-22(30-20)16-10-6-8-12-18(16)26(24,3)4/h5-12,21-24H,13-14H2,1-4H3/t21-,22+,23-,24+
InChIKeyCORHDNXXJODTMU-WAPCQROESA-N
MW432.59 g/mol
LogP5.38
Rot. Bonds4

About (3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole

(3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole (PubChem CID 59919083) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is (3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole
PubChem CID59919083
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC Name(3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole
SMILESCC1(C)c2ccccc2[C@H]2OC(CSCC3=N[C@H]4[C@@H](O3)c3ccccc3C4(C)C)=N[C@H]21
InChIInChI=1S/C26H28N2O2S/c1-25(2)17-11-7-5-9-15(17)21-23(25)27-19(29-21)13-31-14-20-28-24-22(30-20)16-10-6-8-12-18(16)26(24,3)4/h5-12,21-24H,13-14H2,1-4H3/t21-,22+,23-,24+
InChIKeyCORHDNXXJODTMU-WAPCQROESA-N
XLogP5.38
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole?
The IUPAC name of (3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole (CID 59919083) is (3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole.
What is the SMILES notation for (3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole?
The canonical SMILES for (3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole is CC1(C)c2ccccc2[C@H]2OC(CSCC3=N[C@H]4[C@@H](O3)c3ccccc3C4(C)C)=N[C@H]21.
What is the InChIKey of (3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole?
The InChIKey is CORHDNXXJODTMU-WAPCQROESA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-25(2)17-11-7-5-9-15(17)21-23(25)27-19(29-21)13-31-14-20-28-24-22(30-20)16-10-6-8-12-18(16)26(24,3)4/h5-12,21-24H,13-14H2,1-4H3/t21-,22+,23-,24+.
What are the key properties of (3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole?
(3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole has a molecular weight of 432.59 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-2-[[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methylsulfanylmethyl]-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole is sourced from PubChem (CID 59919083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).