5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one

C32H37NO6S — CID 67121856

IUPAC5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1
InChIInChI=1S/C32H37NO6S/c1-20-16-25(38-15-14-32(3,4)35)17-21(2)31(20)28-7-5-6-27-26(28)12-13-29(27)39-24-10-8-22(9-11-24)23-18-30(34)33-40(36,37)19-23/h5-11,16-17,23,29,35H,12-15,18-19H2,1-4H3,(H,33,34)/t23?,29-/m1/s1
InChIKeyVXWKHVSRMOOWCH-GJQLDDCUSA-N
MW563.72 g/mol
LogP5.51
Rot. Bonds8

About 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one

5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one (PubChem CID 67121856) has the molecular formula C32H37NO6S and a molecular weight of 563.72 g/mol. Its IUPAC name is 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one.

Molecular Properties

Compound Name5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
PubChem CID67121856
Molecular FormulaC32H37NO6S
Molecular Weight563.72 g/mol
Exact Mass563.23
IUPAC Name5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1
InChIInChI=1S/C32H37NO6S/c1-20-16-25(38-15-14-32(3,4)35)17-21(2)31(20)28-7-5-6-27-26(28)12-13-29(27)39-24-10-8-22(9-11-24)23-18-30(34)33-40(36,37)19-23/h5-11,16-17,23,29,35H,12-15,18-19H2,1-4H3,(H,33,34)/t23?,29-/m1/s1
InChIKeyVXWKHVSRMOOWCH-GJQLDDCUSA-N
XLogP5.51
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
The IUPAC name of 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one (CID 67121856) is 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one.
What is the SMILES notation for 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
The canonical SMILES for 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one is Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1.
What is the InChIKey of 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
The InChIKey is VXWKHVSRMOOWCH-GJQLDDCUSA-N. The full InChI is InChI=1S/C32H37NO6S/c1-20-16-25(38-15-14-32(3,4)35)17-21(2)31(20)28-7-5-6-27-26(28)12-13-29(27)39-24-10-8-22(9-11-24)23-18-30(34)33-40(36,37)19-23/h5-11,16-17,23,29,35H,12-15,18-19H2,1-4H3,(H,33,34)/t23?,29-/m1/s1.
What are the key properties of 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one has a molecular weight of 563.72 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one is sourced from PubChem (CID 67121856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).