[(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide

C53H98O6S — CID 167613737

IUPAC[(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide
SMILESCC(C)(C)O[C@H](Cc1ccccc1)C1CCCC1.CC[C@@H](OC(C)(C)C)C1CCCC1.CC[C@H](OC(C)(C)C)C1CCCC1.CC[C@H](OC(C)(C)C)C1CCCC1.O=S=O
InChIInChI=1S/C17H26O.3C12H24O.O2S/c1-17(2,3)18-16(15-11-7-8-12-15)13-14-9-5-4-6-10-14;3*1-5-11(13-12(2,3)4)10-8-6-7-9-10;1-3-2/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3;3*10-11H,5-9H2,1-4H3;/t16-;3*11-;/m1100./s1
InChIKeyLKXZIDMAAAMGDE-AYOSTIOISA-N
MW863.43 g/mol
LogP15.24
Rot. Bonds13

About [(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide

[(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide (PubChem CID 167613737) has the molecular formula C53H98O6S and a molecular weight of 863.43 g/mol. Its IUPAC name is [(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide.

Molecular Properties

Compound Name[(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide
PubChem CID167613737
Molecular FormulaC53H98O6S
Molecular Weight863.43 g/mol
Exact Mass862.71
IUPAC Name[(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide
SMILESCC(C)(C)O[C@H](Cc1ccccc1)C1CCCC1.CC[C@@H](OC(C)(C)C)C1CCCC1.CC[C@H](OC(C)(C)C)C1CCCC1.CC[C@H](OC(C)(C)C)C1CCCC1.O=S=O
InChIInChI=1S/C17H26O.3C12H24O.O2S/c1-17(2,3)18-16(15-11-7-8-12-15)13-14-9-5-4-6-10-14;3*1-5-11(13-12(2,3)4)10-8-6-7-9-10;1-3-2/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3;3*10-11H,5-9H2,1-4H3;/t16-;3*11-;/m1100./s1
InChIKeyLKXZIDMAAAMGDE-AYOSTIOISA-N
XLogP15.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.43
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide?
The IUPAC name of [(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide (CID 167613737) is [(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide.
What is the SMILES notation for [(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide?
The canonical SMILES for [(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide is CC(C)(C)O[C@H](Cc1ccccc1)C1CCCC1.CC[C@@H](OC(C)(C)C)C1CCCC1.CC[C@H](OC(C)(C)C)C1CCCC1.CC[C@H](OC(C)(C)C)C1CCCC1.O=S=O.
What is the InChIKey of [(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide?
The InChIKey is LKXZIDMAAAMGDE-AYOSTIOISA-N. The full InChI is InChI=1S/C17H26O.3C12H24O.O2S/c1-17(2,3)18-16(15-11-7-8-12-15)13-14-9-5-4-6-10-14;3*1-5-11(13-12(2,3)4)10-8-6-7-9-10;1-3-2/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3;3*10-11H,5-9H2,1-4H3;/t16-;3*11-;/m1100./s1.
What are the key properties of [(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide?
[(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide has a molecular weight of 863.43 g/mol, XLogP of 15.24, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene;[(1R)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane;bis([(1S)-1-[(2-methylpropan-2-yl)oxy]propyl]cyclopentane);sulfur dioxide is sourced from PubChem (CID 167613737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).