[4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite

C26H36ClNO2S — CID 57185044

IUPAC[4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CC(Oc4ccc(SCl)cc4)C[C@H]3[C@H]12
InChIInChI=1S/C26H36ClNO2S/c1-16-13-22-26(3,12-10-23(29)28(22)4)20-9-11-25(2)15-18(14-21(25)24(16)20)30-17-5-7-19(31-27)8-6-17/h5-8,16,18,20-22,24H,9-15H2,1-4H3/t16?,18?,20-,21+,22?,24-,25-,26-/m1/s1
InChIKeyDXUDXGARRNCYPV-OOTROANMSA-N
MW462.10 g/mol
LogP6.79
Rot. Bonds3

About [4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite

[4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite (PubChem CID 57185044) has the molecular formula C26H36ClNO2S and a molecular weight of 462.10 g/mol. Its IUPAC name is [4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite.

Molecular Properties

Compound Name[4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite
PubChem CID57185044
Molecular FormulaC26H36ClNO2S
Molecular Weight462.10 g/mol
Exact Mass461.22
IUPAC Name[4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CC(Oc4ccc(SCl)cc4)C[C@H]3[C@H]12
InChIInChI=1S/C26H36ClNO2S/c1-16-13-22-26(3,12-10-23(29)28(22)4)20-9-11-25(2)15-18(14-21(25)24(16)20)30-17-5-7-19(31-27)8-6-17/h5-8,16,18,20-22,24H,9-15H2,1-4H3/t16?,18?,20-,21+,22?,24-,25-,26-/m1/s1
InChIKeyDXUDXGARRNCYPV-OOTROANMSA-N
XLogP6.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.10
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite?
The IUPAC name of [4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite (CID 57185044) is [4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite.
What is the SMILES notation for [4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite?
The canonical SMILES for [4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite is CC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CC(Oc4ccc(SCl)cc4)C[C@H]3[C@H]12.
What is the InChIKey of [4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite?
The InChIKey is DXUDXGARRNCYPV-OOTROANMSA-N. The full InChI is InChI=1S/C26H36ClNO2S/c1-16-13-22-26(3,12-10-23(29)28(22)4)20-9-11-25(2)15-18(14-21(25)24(16)20)30-17-5-7-19(31-27)8-6-17/h5-8,16,18,20-22,24H,9-15H2,1-4H3/t16?,18?,20-,21+,22?,24-,25-,26-/m1/s1.
What are the key properties of [4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite?
[4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite has a molecular weight of 462.10 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite is sourced from PubChem (CID 57185044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).